1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one

C13H15N3OS — CID 44604342

IUPAC1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
SMILESCSc1ncn(CC(=O)CCc2ccccc2)n1
InChIInChI=1S/C13H15N3OS/c1-18-13-14-10-16(15-13)9-12(17)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyXRFZFCCBFYJAFO-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.20
Rot. Bonds6

About 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one

1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one (PubChem CID 44604342) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
PubChem CID44604342
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
SMILESCSc1ncn(CC(=O)CCc2ccccc2)n1
InChIInChI=1S/C13H15N3OS/c1-18-13-14-10-16(15-13)9-12(17)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyXRFZFCCBFYJAFO-UHFFFAOYSA-N
XLogP2.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Chlorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 139595461
1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 2764809
4-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 25141500
2-(tert-butylsulfanyl)-1-(4-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 3835458
1-p-Tolyl-2-[1,2,4]triazol-1-yl-ethanone
CID 16682208
4,4-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanone
CID 4293121
2-(3-amino-1H-1,2,4-triazol-1-yl)-1-phenyl-1-ethanone
CID 3840352
1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone
CID 10420476
1-Azolyl-4-phenyl-2-butanone, 35
CID 44604346
1-Azolyl-4-phenyl-2-butanone, 36
CID 44604347
1-Azolyl-4-phenyl-2-butanone, 38
CID 44604414
1-Azolyl-4-phenyl-2-butanone, 46
CID 57339889

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one (CID 44604342) is 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one is CSc1ncn(CC(=O)CCc2ccccc2)n1.
What is the InChIKey of 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
The InChIKey is XRFZFCCBFYJAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-18-13-14-10-16(15-13)9-12(17)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one?
1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one has a molecular weight of 261.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 44604342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).