2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide

C12H13ClN4O2S — CID 47169106

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O2S/c1-16(19-2)11(18)7-20-12-15-14-8-17(12)10-5-3-4-9(13)6-10/h3-6,8H,7H2,1-2H3
InChIKeyOPLVXJHMTVLASV-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.03
Rot. Bonds5

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide (PubChem CID 47169106) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
PubChem CID47169106
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CSc1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O2S/c1-16(19-2)11(18)7-20-12-15-14-8-17(12)10-5-3-4-9(13)6-10/h3-6,8H,7H2,1-2H3
InChIKeyOPLVXJHMTVLASV-UHFFFAOYSA-N
XLogP2.03
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 40568616
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40568353
N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78855170
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 40568659
(3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 87011725
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 55402185
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 40568576
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide (CID 47169106) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide is CON(C)C(=O)CSc1nncn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide?
The InChIKey is OPLVXJHMTVLASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-16(19-2)11(18)7-20-12-15-14-8-17(12)10-5-3-4-9(13)6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide has a molecular weight of 312.78 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 47169106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).