3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C13H23N3O2S — CID 100688321

IUPAC3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC[C@H](O)C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C13H23N3O2S/c1-2-8-16-12(18)14-15-13(16)19-9-11(17)10-6-4-3-5-7-10/h10-11,17H,2-9H2,1H3,(H,14,18)/t11-/m0/s1
InChIKeySIDTXZSUGQECPB-NSHDSACASA-N
MW285.41 g/mol
LogP2.01
Rot. Bonds6

About 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 100688321) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID100688321
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC[C@H](O)C2CCCCC2)n[nH]c1=O
InChIInChI=1S/C13H23N3O2S/c1-2-8-16-12(18)14-15-13(16)19-9-11(17)10-6-4-3-5-7-10/h10-11,17H,2-9H2,1H3,(H,14,18)/t11-/m0/s1
InChIKeySIDTXZSUGQECPB-NSHDSACASA-N
XLogP2.01
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
3-[2-cyclopentyl-2-(propylamino)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 104755579
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 46794283
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456037
3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 55128952
3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 47096301
N-cyclopentyl-3-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 86920594
3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 63630277
3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 65212005
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630507

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 100688321) is 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC[C@H](O)C2CCCCC2)n[nH]c1=O.
What is the InChIKey of 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is SIDTXZSUGQECPB-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-2-8-16-12(18)14-15-13(16)19-9-11(17)10-6-4-3-5-7-10/h10-11,17H,2-9H2,1H3,(H,14,18)/t11-/m0/s1.
What are the key properties of 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 285.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 100688321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).