2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

C21H23N3OS2 — CID 2998691

IUPAC2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(Cc2cccs2)n1CCc1ccccc1
InChIInChI=1S/C21H23N3OS2/c25-18-10-4-5-11-19(18)27-21-23-22-20(15-17-9-6-14-26-17)24(21)13-12-16-7-2-1-3-8-16/h1-3,6-9,14,19H,4-5,10-13,15H2
InChIKeyHYMVRLWIIVVESI-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.78
Rot. Bonds7

About 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 2998691) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID2998691
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(Cc2cccs2)n1CCc1ccccc1
InChIInChI=1S/C21H23N3OS2/c25-18-10-4-5-11-19(18)27-21-23-22-20(15-17-9-6-14-26-17)24(21)13-12-16-7-2-1-3-8-16/h1-3,6-9,14,19H,4-5,10-13,15H2
InChIKeyHYMVRLWIIVVESI-UHFFFAOYSA-N
XLogP4.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one with MolForge

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Related Compounds

4-(Phenylmethyl)-3-[(phenylmethyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 11405834
1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
3-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole
CID 1830598
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
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-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2138929
4-methyl-3-[(3-phenyl-2-propen-1-yl)thio]-5-(2-thienylmethyl)-4H-1,2,4-triazole
CID 2218971
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
CID 2571333
4-Benzyl-3-benzylsulfanyl-5-thiophen-3-yl-1,2,4-triazole
CID 44446021

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 2998691) is 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is O=C1CCCCC1Sc1nnc(Cc2cccs2)n1CCc1ccccc1.
What is the InChIKey of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is HYMVRLWIIVVESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c25-18-10-4-5-11-19(18)27-21-23-22-20(15-17-9-6-14-26-17)24(21)13-12-16-7-2-1-3-8-16/h1-3,6-9,14,19H,4-5,10-13,15H2.
What are the key properties of 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 397.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 2998691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).