4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid

C11H11N3O2 — CID 82512656

IUPAC4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid
SMILESCCc1nncn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O2/c1-2-10-13-12-7-14(10)9-5-3-8(4-6-9)11(15)16/h3-7H,2H2,1H3,(H,15,16)
InChIKeyLGEHPNDSGSSZQY-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.53
Rot. Bonds3

About 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid

4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 82512656) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid
PubChem CID82512656
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid
SMILESCCc1nncn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O2/c1-2-10-13-12-7-14(10)9-5-3-8(4-6-9)11(15)16/h3-7H,2H2,1H3,(H,15,16)
InChIKeyLGEHPNDSGSSZQY-UHFFFAOYSA-N
XLogP1.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-ethyl-1,2,4-triazol-4-yl)-2-methylaniline
CID 82512361
2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 62711628
4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 83881402
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
2-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774613
5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid
CID 62711798
7-(3-ethyl-1,2,4-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 82512920
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065086
2-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-methoxyphenyl]acetic acid
CID 82514233
2-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 119291926
propanoic acid;terephthalic acid
CID 158352815
3-(2-methylbutyl)-4-phenyl-1,2,4-triazole
CID 114877681

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid (CID 82512656) is 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid is CCc1nncn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is LGEHPNDSGSSZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-10-13-12-7-14(10)9-5-3-8(4-6-9)11(15)16/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid?
4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 82512656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).