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

C19H16ClN5O4S — CID 3127706

IUPAC2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCC(=O)n1nc(-c2ccccc2Cl)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C19H16ClN5O4S/c1-11-9-13(25(28)29)7-8-16(11)21-17(27)10-30-19-22-18(23-24(19)12(2)26)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3,(H,21,27)
InChIKeyQRBPJUXLGFVNCA-UHFFFAOYSA-N
MW445.89 g/mol
LogP4.21
Rot. Bonds6

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

2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 3127706) has the molecular formula C19H16ClN5O4S and a molecular weight of 445.89 g/mol. Its IUPAC name is 2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID3127706
Molecular FormulaC19H16ClN5O4S
Molecular Weight445.89 g/mol
Exact Mass445.06
IUPAC Name2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCC(=O)n1nc(-c2ccccc2Cl)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C19H16ClN5O4S/c1-11-9-13(25(28)29)7-8-16(11)21-17(27)10-30-19-22-18(23-24(19)12(2)26)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3,(H,21,27)
InChIKeyQRBPJUXLGFVNCA-UHFFFAOYSA-N
XLogP4.21
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 54.21
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

2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3128767
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 35950250
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 18281145
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3137616
2-chloro-N-[[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360843
N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675488
N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301514
N-(2-chloro-5-nitrophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 55482571
2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4576947
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077
2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3127733
N-(2-methyl-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16958647

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 3127706) is 2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is CC(=O)n1nc(-c2ccccc2Cl)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is QRBPJUXLGFVNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4S/c1-11-9-13(25(28)29)7-8-16(11)21-17(27)10-30-19-22-18(23-24(19)12(2)26)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3,(H,21,27).
What are the key properties of 2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 445.89 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 3127706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).