3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide

C9H7ClN6O3 — CID 62807360

IUPAC3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H7ClN6O3/c10-4-1-2-6(16(18)19)5(3-4)12-8(17)7-13-9(11)15-14-7/h1-3H,(H,12,17)(H3,11,13,14,15)
InChIKeyQHZXELVJDODVLZ-UHFFFAOYSA-N
MW282.65 g/mol
LogP1.20
Rot. Bonds3

About 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62807360) has the molecular formula C9H7ClN6O3 and a molecular weight of 282.65 g/mol. Its IUPAC name is 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62807360
Molecular FormulaC9H7ClN6O3
Molecular Weight282.65 g/mol
Exact Mass282.03
IUPAC Name3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H7ClN6O3/c10-4-1-2-6(16(18)19)5(3-4)12-8(17)7-13-9(11)15-14-7/h1-3H,(H,12,17)(H3,11,13,14,15)
InChIKeyQHZXELVJDODVLZ-UHFFFAOYSA-N
XLogP1.20
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 112557719
3-amino-N-[5-chloro-2-(dimethylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807916
N-(5-chloro-2-nitrophenyl)-2,6-difluorobenzamide
CID 69363833
2-chloro-N-(5-chloro-2-nitrophenyl)pyridine-4-carboxamide
CID 61040669
3-bromo-5-chloro-N-(5-chloro-2-nitrophenyl)benzamide
CID 107951900
N-(5-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601735
3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 55115331
4-amino-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 60629488
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-hydroxybenzoic acid
CID 62792673
N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63139685
2,4-dichloro-N-[3-[(2,4-dichlorobenzoyl)amino]-4-nitrophenyl]benzamide
CID 2850372
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide (CID 62807360) is 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is QHZXELVJDODVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN6O3/c10-4-1-2-6(16(18)19)5(3-4)12-8(17)7-13-9(11)15-14-7/h1-3H,(H,12,17)(H3,11,13,14,15).
What are the key properties of 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 282.65 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-chloro-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62807360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).