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

C21H23N3OS2 — CID 4852159

IUPAC2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C21H23N3OS2/c25-19(16-8-3-1-4-9-16)15-27-21-23-22-20(14-18-12-7-13-26-18)24(21)17-10-5-2-6-11-17/h1,3-4,7-9,12-13,17H,2,5-6,10-11,14-15H2
InChIKeyDGNAREOWIOHXQM-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.41
Rot. Bonds7

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

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 4852159) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID4852159
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C21H23N3OS2/c25-19(16-8-3-1-4-9-16)15-27-21-23-22-20(14-18-12-7-13-26-18)24(21)17-10-5-2-6-11-17/h1,3-4,7-9,12-13,17H,2,5-6,10-11,14-15H2
InChIKeyDGNAREOWIOHXQM-UHFFFAOYSA-N
XLogP5.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
1-(4-chlorophenyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2040413
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
2-[[4-(2-Phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2998691
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 4438402
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 9028689
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 864871
1-(3-bromophenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 666132
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 1071179
2-(4-Allyl-5-thiophen-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-naphthalen-2-yl-ethanone
CID 1854086
2-[[4-Ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]-1-(4-methylphenyl)ethanone
CID 1941859
2-[(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 4852159) is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is DGNAREOWIOHXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c25-19(16-8-3-1-4-9-16)15-27-21-23-22-20(14-18-12-7-13-26-18)24(21)17-10-5-2-6-11-17/h1,3-4,7-9,12-13,17H,2,5-6,10-11,14-15H2.
What are the key properties of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 397.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 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]-1-phenylethanone is sourced from PubChem (CID 4852159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).