2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide

C18H19ClN4OS2 — CID 42328405

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C18H19ClN4OS2/c1-22(11-14-8-9-15(19)26-14)17(24)12-25-18-21-20-16(23(18)2)10-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3
InChIKeyYKFYSROASPZBMI-UHFFFAOYSA-N
MW406.96 g/mol
LogP3.87
Rot. Bonds7

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide (PubChem CID 42328405) has the molecular formula C18H19ClN4OS2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
PubChem CID42328405
Molecular FormulaC18H19ClN4OS2
Molecular Weight406.96 g/mol
Exact Mass406.07
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C18H19ClN4OS2/c1-22(11-14-8-9-15(19)26-14)17(24)12-25-18-21-20-16(23(18)2)10-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3
InChIKeyYKFYSROASPZBMI-UHFFFAOYSA-N
XLogP3.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide (CID 42328405) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide is CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(Cc2ccccc2)n1C.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide?
The InChIKey is YKFYSROASPZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS2/c1-22(11-14-8-9-15(19)26-14)17(24)12-25-18-21-20-16(23(18)2)10-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3.
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide has a molecular weight of 406.96 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 42328405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).