2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid

C12H15N5O2 — CID 104500536

IUPAC2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)c(N)c1)c1nncn1C
InChIInChI=1S/C12H15N5O2/c1-7(11-16-14-6-17(11)2)15-8-3-4-9(12(18)19)10(13)5-8/h3-7,15H,13H2,1-2H3,(H,18,19)
InChIKeyPAOZKYBDYLODLX-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.27
Rot. Bonds4

About 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid

2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (PubChem CID 104500536) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
PubChem CID104500536
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)c(N)c1)c1nncn1C
InChIInChI=1S/C12H15N5O2/c1-7(11-16-14-6-17(11)2)15-8-3-4-9(12(18)19)10(13)5-8/h3-7,15H,13H2,1-2H3,(H,18,19)
InChIKeyPAOZKYBDYLODLX-UHFFFAOYSA-N
XLogP1.27
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62105463
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 102822486
2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 62103248
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenecarbothioamide
CID 55038202
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
CID 104500250
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 65342783
methyl 2-amino-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 115545800
3-methoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitroaniline
CID 63671824
6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 103543064
5-amino-2-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62117116

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid (CID 104500536) is 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is CC(Nc1ccc(C(=O)O)c(N)c1)c1nncn1C.
What is the InChIKey of 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
The InChIKey is PAOZKYBDYLODLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-7(11-16-14-6-17(11)2)15-8-3-4-9(12(18)19)10(13)5-8/h3-7,15H,13H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid?
2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid has a molecular weight of 261.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 104500536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).