N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H12ClN5O5 — CID 749664

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(OC)cc1Cl
InChIInChI=1S/C12H12ClN5O5/c1-22-9-4-8(10(23-2)3-7(9)13)15-11(19)5-17-6-14-12(16-17)18(20)21/h3-4,6H,5H2,1-2H3,(H,15,19)
InChIKeyDAXYJFKWIBELGE-UHFFFAOYSA-N
MW341.71 g/mol
LogP1.50
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 749664) has the molecular formula C12H12ClN5O5 and a molecular weight of 341.71 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID749664
Molecular FormulaC12H12ClN5O5
Molecular Weight341.71 g/mol
Exact Mass341.05
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(OC)cc1Cl
InChIInChI=1S/C12H12ClN5O5/c1-22-9-4-8(10(23-2)3-7(9)13)15-11(19)5-17-6-14-12(16-17)18(20)21/h3-4,6H,5H2,1-2H3,(H,15,19)
InChIKeyDAXYJFKWIBELGE-UHFFFAOYSA-N
XLogP1.50
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.71
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 1309422
N-(5-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 779326
N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749665
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 15992281
N-(4-chloro-2,5-dimethoxyphenyl)-2-[2-fluoro-5-(tetrazol-1-yl)anilino]acetamide
CID 56514012
N-(4-chloro-2,5-dimethoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 715099
N~3~-(4-Chloro-2,5-dimethoxyphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 22432347
N-(3-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 5299231
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468191
N-(2,5-dimethoxyphenyl)-2-(3-iodo-1,2,4-triazol-1-yl)acetamide
CID 9403988
2-(3-iodo-1,2,4-triazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 9404045
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9419863

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 749664) is N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is COc1cc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is DAXYJFKWIBELGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O5/c1-22-9-4-8(10(23-2)3-7(9)13)15-11(19)5-17-6-14-12(16-17)18(20)21/h3-4,6H,5H2,1-2H3,(H,15,19).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 341.71 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 749664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).