1H-1,2,4-Triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phenyl]-
Basic information
- CAS
194419-32-4- Standard SMILES
CC(C)(C)c1ccc(-c2n[nH]c(CC(=O)O)n2)cc1- InChIKey
OGPYPOYISFEBSP-UHFFFAOYSA-N- Molecular formula
- C14H17N3O2
- Average molar mass
- 259.3 g/mol
- Monoisotopic mass
- 259.13207679
Names & identifiers
- Preferred name
- 1H-1,2,4-Triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phenyl]-
- IUPAC
- 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid
- English name
- 1H-1,2,4-Triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phenyl]-
- Molecular formula
- C14H17N3O2
- Molecular weight
- 259.3
Names & synonyms
1H-1,2,4-Triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phenyl]-DTXSID908891041H-1,2,4-Triazole-3-acetic acid, 5-(4-(1,1-dimethylethyl)phenyl)-RefChem:437888DTXCID701028373194419-32-42-(5-(4-(tert-Butyl)phenyl)-1H-1,2,4-triazol-3-yl)acetic acidMFCD305739422-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid2-(3-(4-(Tert-butyl)phenyl)-1H-1,2,4-triazol-5-yl)acetic acid2-[5-[4-(tert-Butyl)phenyl]-1H-1,2,4-triazol-3-yl]acetic AcidSCHEMBL7597446
Show more names
H022-[3-(4-tert-butylphenyl)-1~{H}-1,2,4-triazol-5-yl]acetic acid1H-1,2,4-Triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phe...5-[4-(1,1-dimethylethyl)phenyl]-1H-1,2,4-Triazole-3-acetic acid
OGPYPOYISFEBSP-UHFFFAOYSA-NAS-93274SY445379DB-316892F8241522-[3-(tert-Butylphenyl)-1H-1,2,4-triazol-5-yl]aceticacid2-(5-(4-(t-Butyl)phenyl)-1H-1,2,4-triaZol-3-yl)acetic acid2-(5-(4-(tert-Butyl)phenyl)-1H-1,2,4-triazol-3-yl)aceticacid
Database identifiers
- CAS
194419-32-4- PubChem CID
- 9816620
- DTXSID
DTXSID90889104- Nikkaji
- J1.644.130I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- InChI
- InChI=1S/C14H17N3O2/c1-14(2,3)10-6-4-9(5-7-10)13-15-11(16-17-13)8-12(18)19/h4-7H,8H2,1-3H3,(H,18,19)(H,15,16,17)
- InChIKey
- OGPYPOYISFEBSP-UHFFFAOYSA-N
- SMILES
- N1C(C2=CC=C(C(C)(C)C)C=C2)=NC(CC(O)=O)=N1
- EPA Substance Registry System
- 1 H-1,2,4-Triazole-3-acetic · 1H-1,2,4-Triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phenyl]- (194419-32-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-1,2,4-Triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phenyl]-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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