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

C15H17N3OS — CID 7895626

IUPAC(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCn1c(S[C@H]2CCCCC2=O)nnc1-c1ccccc1
InChIInChI=1S/C15H17N3OS/c1-18-14(11-7-3-2-4-8-11)16-17-15(18)20-13-10-6-5-9-12(13)19/h2-4,7-8,13H,5-6,9-10H2,1H3/t13-/m0/s1
InChIKeyKZPRWAPPRCBCJI-ZDUSSCGKSA-N
MW287.39 g/mol
LogP3.09
Rot. Bonds3

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

(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 7895626) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID7895626
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCn1c(S[C@H]2CCCCC2=O)nnc1-c1ccccc1
InChIInChI=1S/C15H17N3OS/c1-18-14(11-7-3-2-4-8-11)16-17-15(18)20-13-10-6-5-9-12(13)19/h2-4,7-8,13H,5-6,9-10H2,1H3/t13-/m0/s1
InChIKeyKZPRWAPPRCBCJI-ZDUSSCGKSA-N
XLogP3.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7416625
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 17440325
(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7988298
(2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one
CID 36510129
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4280560
(2R)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7191980
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4991967
(2R)-2-[[4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 9114351
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4039254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 7895626) is (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is Cn1c(S[C@H]2CCCCC2=O)nnc1-c1ccccc1.
What is the InChIKey of (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is KZPRWAPPRCBCJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-18-14(11-7-3-2-4-8-11)16-17-15(18)20-13-10-6-5-9-12(13)19/h2-4,7-8,13H,5-6,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 287.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 7895626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).