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

C11H10ClN5O4 — CID 749665

IUPACN-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(Cl)ccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C11H10ClN5O4/c1-21-9-4-7(12)2-3-8(9)14-10(18)5-16-6-13-11(15-16)17(19)20/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyBZFIKHHBVQWSPQ-UHFFFAOYSA-N
MW311.69 g/mol
LogP1.49
Rot. Bonds5

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

N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 749665) has the molecular formula C11H10ClN5O4 and a molecular weight of 311.69 g/mol. Its IUPAC name is N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID749665
Molecular FormulaC11H10ClN5O4
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC NameN-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1cc(Cl)ccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C11H10ClN5O4/c1-21-9-4-7(12)2-3-8(9)14-10(18)5-16-6-13-11(15-16)17(19)20/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyBZFIKHHBVQWSPQ-UHFFFAOYSA-N
XLogP1.49
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 51.49
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188135
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(tetrazol-1-yl)acetamide
CID 9119281
N-(2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 698772
N-(5-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 779326
N-(4-chloro-2,5-dimethoxyphenyl)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetamide
CID 749664
N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757120
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 15992281
N-[4-(4-chlorophenoxy)phenyl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide
CID 134815816
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 156601519
N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 72135600
N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 124527602

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 749665) is N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is COc1cc(Cl)ccc1NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is BZFIKHHBVQWSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O4/c1-21-9-4-7(12)2-3-8(9)14-10(18)5-16-6-13-11(15-16)17(19)20/h2-4,6H,5H2,1H3,(H,14,18).
What are the key properties of N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 311.69 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 749665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).