2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone

C14H17N3OS — CID 114685856

IUPAC2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
SMILESCC(C)(C)SCC(=O)c1cnnn1-c1ccccc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)19-10-13(18)12-9-15-16-17(12)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyNVABLBVAMUMDMX-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.98
Rot. Bonds4

About 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone

2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone (PubChem CID 114685856) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
PubChem CID114685856
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
SMILESCC(C)(C)SCC(=O)c1cnnn1-c1ccccc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)19-10-13(18)12-9-15-16-17(12)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyNVABLBVAMUMDMX-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114685688
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114686222
3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one
CID 114692061
3,3-dimethyl-1-(3-phenyltriazol-4-yl)sulfanylbutan-2-one
CID 46890077
(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one
CID 103454199
2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
CID 114690024
(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
CID 114692058
3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid
CID 114691347
(3-methyl-4-pyridinyl)-(3-phenyltriazol-4-yl)methanone
CID 114686157
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone (CID 114685856) is 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone is CC(C)(C)SCC(=O)c1cnnn1-c1ccccc1.
What is the InChIKey of 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone?
The InChIKey is NVABLBVAMUMDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(2,3)19-10-13(18)12-9-15-16-17(12)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone?
2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone has a molecular weight of 275.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone is sourced from PubChem (CID 114685856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).