2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C16H22N4OS2 — CID 4789835

IUPAC2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C16H22N4OS2/c1-17-15(21)11-23-16-19-18-14(10-13-8-5-9-22-13)20(16)12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,17,21)
InChIKeyBRAIPBXHVNJVOO-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.27
Rot. Bonds6

About 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 4789835) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID4789835
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C16H22N4OS2/c1-17-15(21)11-23-16-19-18-14(10-13-8-5-9-22-13)20(16)12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,17,21)
InChIKeyBRAIPBXHVNJVOO-UHFFFAOYSA-N
XLogP3.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2623436
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40684509
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2098990
1-(azepan-1-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2432937
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2623494
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630
ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 42984113
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7649390
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42964031
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 42984854

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 4789835) is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is BRAIPBXHVNJVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-17-15(21)11-23-16-19-18-14(10-13-8-5-9-22-13)20(16)12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,17,21).
What are the key properties of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 350.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 4789835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).