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

C12H13N5O5 — CID 749626

IUPACN-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(OC)c1
InChIInChI=1S/C12H13N5O5/c1-21-8-3-4-9(10(5-8)22-2)14-11(18)6-16-7-13-12(15-16)17(19)20/h3-5,7H,6H2,1-2H3,(H,14,18)
InChIKeyGOEOYWMURBJLGM-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.84
Rot. Bonds6

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

N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 749626) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID749626
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC NameN-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(OC)c1
InChIInChI=1S/C12H13N5O5/c1-21-8-3-4-9(10(5-8)22-2)14-11(18)6-16-7-13-12(15-16)17(19)20/h3-5,7H,6H2,1-2H3,(H,14,18)
InChIKeyGOEOYWMURBJLGM-UHFFFAOYSA-N
XLogP0.84
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.84
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-(2,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 690914
N-(2-methyl-4-propoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 86822080
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
methyl 1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241487
N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyrazol-1-yl)acetamide
CID 19516847
N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87046523
N-(2-methoxy-4-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide
CID 121063856
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 868059
1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47290066
2-(4-acetamidotriazol-2-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 112521461
N-(2,4-dimethoxyphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549588

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 749626) is N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is COc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is GOEOYWMURBJLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5/c1-21-8-3-4-9(10(5-8)22-2)14-11(18)6-16-7-13-12(15-16)17(19)20/h3-5,7H,6H2,1-2H3,(H,14,18).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 307.27 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 749626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).