3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one

C14H17N3OS — CID 46890077

IUPAC3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1cnnn1-c1ccccc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)12(18)10-19-13-9-15-16-17(13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyGBYJELSICVYLDA-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.97
Rot. Bonds4

About 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one

3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one (PubChem CID 46890077) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one
PubChem CID46890077
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1cnnn1-c1ccccc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)12(18)10-19-13-9-15-16-17(13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyGBYJELSICVYLDA-UHFFFAOYSA-N
XLogP2.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
CID 114685856
2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
CID 114690024
3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid
CID 114691347
3,3-dimethyl-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 134066046
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
CID 50992481
tert-butyl 2-(3-phenyltriazol-4-yl)propanoate
CID 114690012
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
4-methyl-2-(3-phenyltriazol-4-yl)pentan-2-ol
CID 114685496
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2732817
2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114685688

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one (CID 46890077) is 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one is CC(C)(C)C(=O)CSc1cnnn1-c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one?
The InChIKey is GBYJELSICVYLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(2,3)12(18)10-19-13-9-15-16-17(13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one?
3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one has a molecular weight of 275.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one is sourced from PubChem (CID 46890077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).