N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H13N5O4 — CID 9419860

IUPACN-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H13N5O4/c1-8-3-4-10(21-2)9(5-8)14-11(18)6-16-7-13-12(15-16)17(19)20/h3-5,7H,6H2,1-2H3,(H,14,18)
InChIKeyGTXDRYGFFSMPGZ-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.14
Rot. Bonds5

About N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 9419860) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID9419860
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H13N5O4/c1-8-3-4-10(21-2)9(5-8)14-11(18)6-16-7-13-12(15-16)17(19)20/h3-5,7H,6H2,1-2H3,(H,14,18)
InChIKeyGTXDRYGFFSMPGZ-UHFFFAOYSA-N
XLogP1.14
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 9419860) is N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is COc1ccc(C)cc1NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is GTXDRYGFFSMPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-8-3-4-10(21-2)9(5-8)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-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 291.27 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9419860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).