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

C17H12ClN5O4 — CID 1203729

IUPACN-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H12ClN5O4/c18-12-6-7-14(13(8-12)16(25)11-4-2-1-3-5-11)20-15(24)9-22-10-19-17(21-22)23(26)27/h1-8,10H,9H2,(H,20,24)
InChIKeyMUMVFOADEKEQQH-UHFFFAOYSA-N
MW385.77 g/mol
LogP2.71
Rot. Bonds6

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

N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 1203729) has the molecular formula C17H12ClN5O4 and a molecular weight of 385.77 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID1203729
Molecular FormulaC17H12ClN5O4
Molecular Weight385.77 g/mol
Exact Mass385.06
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H12ClN5O4/c18-12-6-7-14(13(8-12)16(25)11-4-2-1-3-5-11)20-15(24)9-22-10-19-17(21-22)23(26)27/h1-8,10H,9H2,(H,20,24)
InChIKeyMUMVFOADEKEQQH-UHFFFAOYSA-N
XLogP2.71
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 52.71
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-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 1203729) is N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is MUMVFOADEKEQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O4/c18-12-6-7-14(13(8-12)16(25)11-4-2-1-3-5-11)20-15(24)9-22-10-19-17(21-22)23(26)27/h1-8,10H,9H2,(H,20,24).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 385.77 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 1203729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).