2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

C12H13N5O3S — CID 3142729

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C
InChIInChI=1S/C12H13N5O3S/c1-8-14-15-12(16(8)2)21-7-11(18)13-9-3-5-10(6-4-9)17(19)20/h3-6H,7H2,1-2H3,(H,13,18)
InChIKeyZCCKFSOVVIXFRP-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.76
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3142729) has the molecular formula C12H13N5O3S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID3142729
Molecular FormulaC12H13N5O3S
Molecular Weight307.33 g/mol
Exact Mass307.07
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C
InChIInChI=1S/C12H13N5O3S/c1-8-14-15-12(16(8)2)21-7-11(18)13-9-3-5-10(6-4-9)17(19)20/h3-6H,7H2,1-2H3,(H,13,18)
InChIKeyZCCKFSOVVIXFRP-UHFFFAOYSA-N
XLogP1.76
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.76
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

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
N-(4-Dimethylamino-phenyl)-2-(5-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083046
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2096590
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methyl-4-nitro-phenyl)-acetamide
CID 3142730
2-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 5059840
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
N-(4-Acetylamino-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646379
N-(3-Acetylamino-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648503
N-(2-methyl-5-nitrophenyl)-2-[4-methyl-5-benzyl(1,2,4-triazol-3-ylthio)]acetam ide
CID 1206529
2-({5-[(benzylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(2-methyl-5-nitrophenyl)acetamide
CID 2200735

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3142729) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is ZCCKFSOVVIXFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-8-14-15-12(16(8)2)21-7-11(18)13-9-3-5-10(6-4-9)17(19)20/h3-6H,7H2,1-2H3,(H,13,18).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 307.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3142729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).