3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C11H19N3O2S — CID 65212005

IUPAC3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC2(O)CCCC2)n[nH]c1=O
InChIInChI=1S/C11H19N3O2S/c1-2-7-14-9(15)12-13-10(14)17-8-11(16)5-3-4-6-11/h16H,2-8H2,1H3,(H,12,15)
InChIKeyWEEROVVKQCVDSQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.38
Rot. Bonds5

About 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 65212005) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID65212005
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC2(O)CCCC2)n[nH]c1=O
InChIInChI=1S/C11H19N3O2S/c1-2-7-14-9(15)12-13-10(14)17-8-11(16)5-3-4-6-11/h16H,2-8H2,1H3,(H,12,15)
InChIKeyWEEROVVKQCVDSQ-UHFFFAOYSA-N
XLogP1.38
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide
CID 65493408
3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 65004391
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498141
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
3-[(2R)-2-cyclohexyl-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 100688321
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456037
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11905387
3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 63630277

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 65212005) is 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC2(O)CCCC2)n[nH]c1=O.
What is the InChIKey of 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is WEEROVVKQCVDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-2-7-14-9(15)12-13-10(14)17-8-11(16)5-3-4-6-11/h16H,2-8H2,1H3,(H,12,15).
What are the key properties of 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 257.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 65212005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).