2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

C19H19N5OS2 — CID 1129208

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c(C#N)c1C
InChIInChI=1S/C19H19N5OS2/c1-12-13(2)27-18(15(12)10-20)21-17(25)11-26-19-23-22-16(24(19)3)9-14-7-5-4-6-8-14/h4-8H,9,11H2,1-3H3,(H,21,25)
InChIKeyXKQKUOCMEUTAQB-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.69
Rot. Bonds6

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (PubChem CID 1129208) has the molecular formula C19H19N5OS2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
PubChem CID1129208
Molecular FormulaC19H19N5OS2
Molecular Weight397.53 g/mol
Exact Mass397.10
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c(C#N)c1C
InChIInChI=1S/C19H19N5OS2/c1-12-13(2)27-18(15(12)10-20)21-17(25)11-26-19-23-22-16(24(19)3)9-14-7-5-4-6-8-14/h4-8H,9,11H2,1-3H3,(H,21,25)
InChIKeyXKQKUOCMEUTAQB-UHFFFAOYSA-N
XLogP3.69
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (CID 1129208) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is Cc1sc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)c(C#N)c1C.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The InChIKey is XKQKUOCMEUTAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS2/c1-12-13(2)27-18(15(12)10-20)21-17(25)11-26-19-23-22-16(24(19)3)9-14-7-5-4-6-8-14/h4-8H,9,11H2,1-3H3,(H,21,25).
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide has a molecular weight of 397.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is sourced from PubChem (CID 1129208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).