2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C13H15ClN4O2S — CID 2086137

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)N(C)C)n[nH]1
InChIInChI=1S/C13H15ClN4O2S/c1-18(2)11(19)7-21-13-15-12(16-17-13)9-6-8(14)4-5-10(9)20-3/h4-6H,7H2,1-3H3,(H,15,16,17)
InChIKeyDFLSUHVAOWJNAC-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.31
Rot. Bonds5

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 2086137) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID2086137
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)N(C)C)n[nH]1
InChIInChI=1S/C13H15ClN4O2S/c1-18(2)11(19)7-21-13-15-12(16-17-13)9-6-8(14)4-5-10(9)20-3/h4-6H,7H2,1-3H3,(H,15,16,17)
InChIKeyDFLSUHVAOWJNAC-UHFFFAOYSA-N
XLogP2.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 2086137) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is COc1ccc(Cl)cc1-c1nc(SCC(=O)N(C)C)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is DFLSUHVAOWJNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-18(2)11(19)7-21-13-15-12(16-17-13)9-6-8(14)4-5-10(9)20-3/h4-6H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 326.81 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 2086137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).