4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid

C11H10ClN5O4 — CID 62792658

IUPAC4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2nc(N)n[nH]2)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H10ClN5O4/c1-21-7-3-6(5(12)2-4(7)10(19)20)14-9(18)8-15-11(13)17-16-8/h2-3H,1H3,(H,14,18)(H,19,20)(H3,13,15,16,17)
InChIKeyJSNCVJXJZWWLFP-UHFFFAOYSA-N
MW311.69 g/mol
LogP1.00
Rot. Bonds4

About 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid

4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid (PubChem CID 62792658) has the molecular formula C11H10ClN5O4 and a molecular weight of 311.69 g/mol. Its IUPAC name is 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid
PubChem CID62792658
Molecular FormulaC11H10ClN5O4
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC Name4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2nc(N)n[nH]2)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H10ClN5O4/c1-21-7-3-6(5(12)2-4(7)10(19)20)14-9(18)8-15-11(13)17-16-8/h2-3H,1H3,(H,14,18)(H,19,20)(H3,13,15,16,17)
InChIKeyJSNCVJXJZWWLFP-UHFFFAOYSA-N
XLogP1.00
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807152
5-chloro-2-methoxy-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 45429951
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-hydroxybenzoic acid
CID 62792673
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-iodobenzoic acid
CID 63111547
5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid
CID 43646818
5-chloro-2-methoxy-4-(pyridazine-4-carbonylamino)benzoic acid
CID 104669440
3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 114052912
5-chloro-4-[(5-chlorothiophene-2-carbonyl)amino]-2-methoxybenzoic acid
CID 43406221
3-amino-N-(4-methoxy-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62873358
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid (CID 62792658) is 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid is COc1cc(NC(=O)c2nc(N)n[nH]2)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid?
The InChIKey is JSNCVJXJZWWLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O4/c1-21-7-3-6(5(12)2-4(7)10(19)20)14-9(18)8-15-11(13)17-16-8/h2-3H,1H3,(H,14,18)(H,19,20)(H3,13,15,16,17).
What are the key properties of 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid?
4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid has a molecular weight of 311.69 g/mol, XLogP of 1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 62792658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).