4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one

C9H16N4OS — CID 62884499

IUPAC4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCNCC2)n[nH]c1=O
InChIInChI=1S/C9H16N4OS/c1-2-13-8(14)11-12-9(13)15-7-3-5-10-6-4-7/h7,10H,2-6H2,1H3,(H,11,14)
InChIKeyCTXATZRIEHRCRP-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.44
Rot. Bonds3

About 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 62884499) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one
PubChem CID62884499
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCNCC2)n[nH]c1=O
InChIInChI=1S/C9H16N4OS/c1-2-13-8(14)11-12-9(13)15-7-3-5-10-6-4-7/h7,10H,2-6H2,1H3,(H,11,14)
InChIKeyCTXATZRIEHRCRP-UHFFFAOYSA-N
XLogP0.44
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 126798499
4-ethyl-3-[3-(ethylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64722473
4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60715034
4-ethyl-3-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 64905894
4-ethyl-3-[2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633343
3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64632361
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79646468
3-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 79862770
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626275
4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
CID 60626329
3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64634336
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile
CID 62884797

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one (CID 62884499) is 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SC2CCNCC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is CTXATZRIEHRCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-2-13-8(14)11-12-9(13)15-7-3-5-10-6-4-7/h7,10H,2-6H2,1H3,(H,11,14).
What are the key properties of 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 228.32 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).