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

C14H16N4OS — CID 2427854

IUPAC(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCn1c(S[C@H]2CCCCC2=O)nnc1-c1ccncc1
InChIInChI=1S/C14H16N4OS/c1-18-13(10-6-8-15-9-7-10)16-17-14(18)20-12-5-3-2-4-11(12)19/h6-9,12H,2-5H2,1H3/t12-/m0/s1
InChIKeyDDIZVZMZRKAIFM-LBPRGKRZSA-N
MW288.38 g/mol
LogP2.48
Rot. Bonds3

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

(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 2427854) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID2427854
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCn1c(S[C@H]2CCCCC2=O)nnc1-c1ccncc1
InChIInChI=1S/C14H16N4OS/c1-18-13(10-6-8-15-9-7-10)16-17-14(18)20-12-5-3-2-4-11(12)19/h6-9,12H,2-5H2,1H3/t12-/m0/s1
InChIKeyDDIZVZMZRKAIFM-LBPRGKRZSA-N
XLogP2.48
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-methyl-5-pyridin-4-yl-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-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
(2R)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7249905
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7416625
(2R)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 2678332
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096
4-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 656146
(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-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 9119991
(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814504
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 4883261
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 43044469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 2427854) is (2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is Cn1c(S[C@H]2CCCCC2=O)nnc1-c1ccncc1.
What is the InChIKey of (2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is DDIZVZMZRKAIFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-18-13(10-6-8-15-9-7-10)16-17-14(18)20-12-5-3-2-4-11(12)19/h6-9,12H,2-5H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
(2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 288.38 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 2427854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).