4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one

C11H15N3O2S — CID 9346311

IUPAC4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C1CCCC[C@@H]1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H15N3O2S/c15-8-3-1-2-4-9(8)17-11-13-12-10(16)14(11)7-5-6-7/h7,9H,1-6H2,(H,12,16)/t9-/m0/s1
InChIKeyCIYQJRVITXDOJB-VIFPVBQESA-N
MW253.33 g/mol
LogP1.51
Rot. Bonds3

About 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 9346311) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID9346311
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C1CCCC[C@@H]1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H15N3O2S/c15-8-3-1-2-4-9(8)17-11-13-12-10(16)14(11)7-5-6-7/h7,9H,1-6H2,(H,12,16)/t9-/m0/s1
InChIKeyCIYQJRVITXDOJB-VIFPVBQESA-N
XLogP1.51
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8630120
3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8630123
4-cyclopropyl-3-[(1R)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9346309
4-cyclopropyl-3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-one
CID 28039790
3-(2-cyclohexyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 29567190
4-butyl-3-[(1R)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 33514697
4-butyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 33514703
3-(2-oxocyclohexyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 42894833
4-cyclopropyl-3-(2-oxocyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 55023644
4-cyclopropyl-3-(5-oxohexylsulfanyl)-1H-1,2,4-triazol-5-one
CID 55128673
3-(5-oxohexylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55128720
4-butyl-3-(2-oxocyclohexyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60368536

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 9346311) is 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one is O=C1CCCC[C@@H]1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is CIYQJRVITXDOJB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O2S/c15-8-3-1-2-4-9(8)17-11-13-12-10(16)14(11)7-5-6-7/h7,9H,1-6H2,(H,12,16)/t9-/m0/s1.
What are the key properties of 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 253.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(1S)-2-oxocyclohexyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9346311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).