4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid

C11H12N4O2 — CID 65347630

IUPAC4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ncn[nH]2)cc1
InChIInChI=1S/C11H12N4O2/c16-11(17)9-3-1-8(2-4-9)5-12-6-10-13-7-14-15-10/h1-4,7,12H,5-6H2,(H,16,17)(H,13,14,15)
InChIKeyNOMUURHSOFWYIL-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.79
Rot. Bonds5

About 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid

4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid (PubChem CID 65347630) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid
PubChem CID65347630
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ncn[nH]2)cc1
InChIInChI=1S/C11H12N4O2/c16-11(17)9-3-1-8(2-4-9)5-12-6-10-13-7-14-15-10/h1-4,7,12H,5-6H2,(H,16,17)(H,13,14,15)
InChIKeyNOMUURHSOFWYIL-UHFFFAOYSA-N
XLogP0.79
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid
CID 63317708
4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
CID 114167925
N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54885355
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
1-(furan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 63204693
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
2-fluoro-5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzonitrile
CID 107936204
4-(1H-1,2,4-triazol-5-ylsulfamoylmethyl)benzoic acid
CID 63664993
4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523735
1-(1,3-benzodioxol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885398

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid?
The IUPAC name of 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid (CID 65347630) is 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCc2ncn[nH]2)cc1.
What is the InChIKey of 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid?
The InChIKey is NOMUURHSOFWYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-11(17)9-3-1-8(2-4-9)5-12-6-10-13-7-14-15-10/h1-4,7,12H,5-6H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid?
4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid has a molecular weight of 232.24 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 65347630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).