2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

C15H23N3OS — CID 47003875

IUPAC2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCc1nnc(SC2CCCCC2=O)n1C1CCCCC1
InChIInChI=1S/C15H23N3OS/c1-11-16-17-15(18(11)12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)19/h12,14H,2-10H2,1H3
InChIKeyRSWYYYZZAAJYAQ-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.70
Rot. Bonds3

About 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 47003875) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID47003875
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCc1nnc(SC2CCCCC2=O)n1C1CCCCC1
InChIInChI=1S/C15H23N3OS/c1-11-16-17-15(18(11)12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)19/h12,14H,2-10H2,1H3
InChIKeyRSWYYYZZAAJYAQ-UHFFFAOYSA-N
XLogP3.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 2454268
4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole
CID 16516707
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one
CID 43413561
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 2427854
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 42899221
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7416625
(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7249905
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 39967243
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 9119991
3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 43055098

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 47003875) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is Cc1nnc(SC2CCCCC2=O)n1C1CCCCC1.
What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is RSWYYYZZAAJYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11-16-17-15(18(11)12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)19/h12,14H,2-10H2,1H3.
What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 293.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 47003875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).