N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H19N5OS2 — CID 9361194

IUPACN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2n[nH]c(-c3cccs3)n2)c1
InChIInChI=1S/C19H19N5OS2/c1-13-9-14(2)11-15(10-13)24(7-4-6-20)17(25)12-27-19-21-18(22-23-19)16-5-3-8-26-16/h3,5,8-11H,4,7,12H2,1-2H3,(H,21,22,23)
InChIKeyIHGWTWHSTRISKI-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.19
Rot. Bonds7

About N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9361194) has the molecular formula C19H19N5OS2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9361194
Molecular FormulaC19H19N5OS2
Molecular Weight397.53 g/mol
Exact Mass397.10
IUPAC NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CSc2n[nH]c(-c3cccs3)n2)c1
InChIInChI=1S/C19H19N5OS2/c1-13-9-14(2)11-15(10-13)24(7-4-6-20)17(25)12-27-19-21-18(22-23-19)16-5-3-8-26-16/h3,5,8-11H,4,7,12H2,1-2H3,(H,21,22,23)
InChIKeyIHGWTWHSTRISKI-UHFFFAOYSA-N
XLogP4.19
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7896485
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16520120
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 2086699
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 4796836
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 4786771
N-phenyl-N-propan-2-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457118
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 63679867
3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 2427019
N-(4-cyanophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3914644
N-ethyl-N-(3-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22579626

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9361194) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CSc2n[nH]c(-c3cccs3)n2)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IHGWTWHSTRISKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS2/c1-13-9-14(2)11-15(10-13)24(7-4-6-20)17(25)12-27-19-21-18(22-23-19)16-5-3-8-26-16/h3,5,8-11H,4,7,12H2,1-2H3,(H,21,22,23).
What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 397.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9361194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).