5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid

C12H13N5O4 — CID 80685846

IUPAC5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
SMILESCn1cnc(CCNc2ccc([N+](=O)[O-])c(C(=O)O)c2)n1
InChIInChI=1S/C12H13N5O4/c1-16-7-14-11(15-16)4-5-13-8-2-3-10(17(20)21)9(6-8)12(18)19/h2-3,6-7,13H,4-5H2,1H3,(H,18,19)
InChIKeyDYTQGHAOXUBHQM-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.08
Rot. Bonds6

About 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid

5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid (PubChem CID 80685846) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
PubChem CID80685846
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
SMILESCn1cnc(CCNc2ccc([N+](=O)[O-])c(C(=O)O)c2)n1
InChIInChI=1S/C12H13N5O4/c1-16-7-14-11(15-16)4-5-13-8-2-3-10(17(20)21)9(6-8)12(18)19/h2-3,6-7,13H,4-5H2,1H3,(H,18,19)
InChIKeyDYTQGHAOXUBHQM-UHFFFAOYSA-N
XLogP1.08
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic 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

4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 80683190
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80853815
6-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridin-2-amine
CID 81138577
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
CID 107463417
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 80688696
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918
5-(hex-5-ynylamino)-2-nitrobenzoic acid
CID 106213749
2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 80680984
sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
CID 142689334

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid?
The IUPAC name of 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid (CID 80685846) is 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid is Cn1cnc(CCNc2ccc([N+](=O)[O-])c(C(=O)O)c2)n1.
What is the InChIKey of 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid?
The InChIKey is DYTQGHAOXUBHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-16-7-14-11(15-16)4-5-13-8-2-3-10(17(20)21)9(6-8)12(18)19/h2-3,6-7,13H,4-5H2,1H3,(H,18,19).
What are the key properties of 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid?
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 80685846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).