3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H19N3O2S — CID 104752300

IUPAC3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(=O)C2CCCC2)n[nH]c1=O
InChIInChI=1S/C12H19N3O2S/c1-8(2)15-11(17)13-14-12(15)18-7-10(16)9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H,13,17)
InChIKeyVAFADYIFYGFWIK-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.00
Rot. Bonds5

About 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 104752300) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID104752300
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(=O)C2CCCC2)n[nH]c1=O
InChIInChI=1S/C12H19N3O2S/c1-8(2)15-11(17)13-14-12(15)18-7-10(16)9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H,13,17)
InChIKeyVAFADYIFYGFWIK-UHFFFAOYSA-N
XLogP2.00
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104755592
2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897481
N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76975735
3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102735739
2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905609
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883438
3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55128674
1-cyclopentyl-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 115648629
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
2-[[4-[1-(methylamino)-1-oxopropan-2-yl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896185
2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62883302

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 104752300) is 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCC(=O)C2CCCC2)n[nH]c1=O.
What is the InChIKey of 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is VAFADYIFYGFWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8(2)15-11(17)13-14-12(15)18-7-10(16)9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H,13,17).
What are the key properties of 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 269.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 104752300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).