3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid

C17H16N4O2 — CID 94937823

IUPAC3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid
SMILESCc1ccccc1-c1c(CN)nnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N4O2/c1-11-5-2-3-8-14(11)16-15(10-18)19-20-21(16)13-7-4-6-12(9-13)17(22)23/h2-9H,10,18H2,1H3,(H,22,23)
InChIKeyLHOPOKOHUMDQST-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.40
Rot. Bonds4

About 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid

3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid (PubChem CID 94937823) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid
PubChem CID94937823
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid
SMILESCc1ccccc1-c1c(CN)nnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C17H16N4O2/c1-11-5-2-3-8-14(11)16-15(10-18)19-20-21(16)13-7-4-6-12(9-13)17(22)23/h2-9H,10,18H2,1H3,(H,22,23)
InChIKeyLHOPOKOHUMDQST-UHFFFAOYSA-N
XLogP2.40
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine
CID 94938737
[1-(4-ethylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine
CID 82198461
4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline
CID 94939636
[5-(2-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198074
3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid
CID 82197377
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
[5-(2-fluorophenyl)-1-phenyltriazol-4-yl]methanamine
CID 82200276
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
CID 82197303
[5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220928
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate
CID 94939721

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid (CID 94937823) is 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid is Cc1ccccc1-c1c(CN)nnn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid?
The InChIKey is LHOPOKOHUMDQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-5-2-3-8-14(11)16-15(10-18)19-20-21(16)13-7-4-6-12(9-13)17(22)23/h2-9H,10,18H2,1H3,(H,22,23).
What are the key properties of 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid?
3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid has a molecular weight of 308.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 94937823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).