4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one

C10H17N3OS — CID 126798499

IUPAC4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCC(C)C2)n[nH]c1=O
InChIInChI=1S/C10H17N3OS/c1-3-13-9(14)11-12-10(13)15-8-5-4-7(2)6-8/h7-8H,3-6H2,1-2H3,(H,11,14)
InChIKeyKWIBEJPRGQYRFX-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.87
Rot. Bonds3

About 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 126798499) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID126798499
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC2CCC(C)C2)n[nH]c1=O
InChIInChI=1S/C10H17N3OS/c1-3-13-9(14)11-12-10(13)15-8-5-4-7(2)6-8/h7-8H,3-6H2,1-2H3,(H,11,14)
InChIKeyKWIBEJPRGQYRFX-UHFFFAOYSA-N
XLogP1.87
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-amino-5-methylcyclohexyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64632361
4-ethyl-3-[3-(ethylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64722473
4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one
CID 62884499
4-ethyl-3-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 64905894
3-[2,4-dimethyl-6-(propylamino)cyclohexyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64737548
4-ethyl-3-(2-hydroxycyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60715034
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79646468
4-ethyl-3-[2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633343
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile
CID 62884797
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996047
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 126798499) is 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SC2CCC(C)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is KWIBEJPRGQYRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-3-13-9(14)11-12-10(13)15-8-5-4-7(2)6-8/h7-8H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 227.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126798499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).