Basic information
- CAS
3641-14-3- Standard SMILES
COC(=O)c1nc(N)n[nH]1- InChIKey
OSZNPKRMPBUQLB-UHFFFAOYSA-N- Molecular formula
- C4H6N4O2
- Average molar mass
- 142.12 g/mol
- Monoisotopic mass
- 142.04907545
Overview
structure in first source
Names & identifiers
- Preferred name
- methyl 5-amino-1H-(1,2,4)triazole-3-carboxylate
- IUPAC
- methyl 3-amino-1H-1,2,4-triazole-5-carboxylate
- English name
- Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate
- Molecular formula
- C4H6N4O2
- Molecular weight
- 142.12
Names & synonyms
RefChem:157670methyl 5-amino-1h-(1,2,4)triazole-3-carboxylate3641-14-3Methyl 5-amino-1H-1,2,4-triazole-3-carboxylatemethyl 3-amino-1H-1,2,4-triazole-5-carboxylateMethyl 5-Amino-1,2,4-triazole-3-carboxylate5-Amino-1H-[1,2,4]-triazole-3-carboxylic acid methyl esterMethyl 5-amino-4H-[1,2,4]triazole-3-carboxylate1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-, methyl esterMFCD00297193methyl 5-amino-4H-1,2,4-triazole-3-carboxylates-Triazole-3-carboxylic acid, 5-amino-, methyl ester
Show more names
ethyl 5-aMino-1H-1,2,4-triazole-3-carboxylateAsciminib Impurity 215-AMINO-1H-1 2 4-TRIAZOLE-3-CARBOXYLICMethyl 3-aMino-1,2,4-triazole-5-carboxylateMethyl 5-aMino-2H-1,2,4-triazole-3-carboxylatemethyl 3-azanyl-1H-1,2,4-triazole-5-carboxylate2,4-triazole-3-carboxylicacid,5-amino-1h-methylester
33BDL3S99S5-Amino-1H-[1,2,4]triazole-3-carboxylic acid methyl esterCHEMBL54029333-Amino-5-(methoxycarbonyl)-1,2,4-triazole3-amino-5-methoxycarbonyl-s-triazoleF0848-0390NSC-139097s-Triazole-3-carboxylic acid, methyl ester
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 93.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Melting point
- 218 · 218-222 °C (lit.)
- Boiling point
- 379 · 379.0±25.0 °C(Predicted)
- Density
- 1.505 · 1.505±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 8.92 · 8.92±0.40(Predicted)
- form
- Crystalline Powder
- color
- White
- InChI
- InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)
- InChIKey
- MGRNUMFYRVKLEO-UHFFFAOYSA-N
- SMILES
- N1C(N)=NC(C(OC)=O)=N1
- CAS DataBase Reference
- 3641 · 3641-14-3(CAS DataBase Reference)
- FDA UNII
- 33 BDL3S99S · 33BDL3S99S
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖北宥澄新材料科技有限公司17764017698 13163370568 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
4 records
Compound notes
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