Basic information
- CAS
3310-68-7- Standard SMILES
Nc1nc(Nc2ccccc2)n[nH]1- InChIKey
SFXBTXYONCDQJY-UHFFFAOYSA-N- Molecular formula
- C8H9N5
- Average molar mass
- 175.19 g/mol
- Monoisotopic mass
- 175.08579531
Overview
inhibits both VEGFR2 and CDK1; structure in first source
Names & identifiers
- Preferred name
- N5-Phenyl-1H-1,2,4-triazole-3,5-diamine
- IUPAC
- 3-N-phenyl-1H-1,2,4-triazole-3,5-diamine
- English name
- N-phenyl-1H-1,2,4-triazole-3,5-diamine
- Molecular formula
- C8H9N5
- Molecular weight
- 175.19
Names & synonyms
3310-68-7N-Phenyl-1H-1,2,4-triazole-3,5-diamineB9GXP6BS3YNSC-331208N5-phenyl-1H-1,2,4-triazole-3,5-diamineDTXSID80186770JK-31 compoundRefChem:830923DTXCID20109261221-994-4n3-phenyl-1h-1,2,4-triazole-3,5-diamine3-N-phenyl-1H-1,2,4-triazole-3,5-diamine
Show more names
1H-1,2,4-Triazole-3,5-diamine, N5-phenyl-3-(Phenylamino)-1H-1,2,4-triazole-5-amine
MFCD00103999MLS0007585101H-1,2,4-triazole-3,5-diamine, N~3~-phenyl-(5-amino(1H-1,2,4-triazol-3-yl))phenylamineN~3~-phenyl-1H-1,2,4-triazole-3,5-diamineEINECS 221-994-43-amino-5-anilino-1,2,4-triazoleNSC331208
Database identifiers
- CAS
3310-68-7- PubChem CID
- 76819
- DTXSID
DTXSID80186770- ChEMBL
CHEMBL1449167- UNII
- B9GXP6BS3Y
- EC Number
- 221-994-4
- Nikkaji
- J205.389F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 79.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 157
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP1.06
Physicochemical properties
- Melting point
- 77 °C · 77 °C
- Boiling point
- 427.3 · 427.3±28.0 °C(Predicted)
- Density
- 1.429 · 1.429±0.06 g/cm3(Predicted)
- pka
- 11.26 · 11.26±0.40(Predicted)
- FDA UNII
- 9 GXP6BS3Y · B9GXP6BS3Y
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers4 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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