1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one

C13H15N3OS — CID 828558

IUPAC1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(-c2ccccc2)nc1SC
InChIInChI=1S/C13H15N3OS/c1-3-7-11(17)16-13(18-2)14-12(15-16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeySHTPAJZHXKCXLP-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.11
Rot. Bonds4

About 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one

1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one (PubChem CID 828558) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
PubChem CID828558
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(-c2ccccc2)nc1SC
InChIInChI=1S/C13H15N3OS/c1-3-7-11(17)16-13(18-2)14-12(15-16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeySHTPAJZHXKCXLP-UHFFFAOYSA-N
XLogP3.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one (CID 828558) is 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one is CCCC(=O)n1nc(-c2ccccc2)nc1SC.
What is the InChIKey of 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is SHTPAJZHXKCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-3-7-11(17)16-13(18-2)14-12(15-16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 261.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 828558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).