N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H21N5O4S — CID 3134119

IUPACN-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N5O4S/c1-2-17-9-6-7-14-21(17)26-22(31)16-35-25-27-23(18-10-4-3-5-11-18)28-29(25)24(32)19-12-8-13-20(15-19)30(33)34/h3-15H,2,16H2,1H3,(H,26,31)
InChIKeyWJCMARXADJORHB-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.84
Rot. Bonds8

About N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3134119) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3134119
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC NameN-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N5O4S/c1-2-17-9-6-7-14-21(17)26-22(31)16-35-25-27-23(18-10-4-3-5-11-18)28-29(25)24(32)19-12-8-13-20(15-19)30(33)34/h3-15H,2,16H2,1H3,(H,26,31)
InChIKeyWJCMARXADJORHB-UHFFFAOYSA-N
XLogP4.84
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3134119) is N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WJCMARXADJORHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-2-17-9-6-7-14-21(17)26-22(31)16-35-25-27-23(18-10-4-3-5-11-18)28-29(25)24(32)19-12-8-13-20(15-19)30(33)34/h3-15H,2,16H2,1H3,(H,26,31).
What are the key properties of N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3134119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).