3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

C15H19N3OS — CID 60617702

IUPAC3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SC2CCCC2)n1CCc1ccccc1
InChIInChI=1S/C15H19N3OS/c19-14-16-17-15(20-13-8-4-5-9-13)18(14)11-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,19)
InChIKeyDPWPDJLJERZCRA-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.85
Rot. Bonds5

About 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 60617702) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID60617702
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SC2CCCC2)n1CCc1ccccc1
InChIInChI=1S/C15H19N3OS/c19-14-16-17-15(20-13-8-4-5-9-13)18(14)11-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,19)
InChIKeyDPWPDJLJERZCRA-UHFFFAOYSA-N
XLogP2.85
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 60617702) is 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SC2CCCC2)n1CCc1ccccc1.
What is the InChIKey of 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is DPWPDJLJERZCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c19-14-16-17-15(20-13-8-4-5-9-13)18(14)11-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,19).
What are the key properties of 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 289.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60617702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).