1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C13H15N3OS — CID 715443

IUPAC1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C13H15N3OS/c1-9(2)10-3-5-11(6-4-10)12(17)7-18-13-14-8-15-16-13/h3-6,8-9H,7H2,1-2H3,(H,14,15,16)
InChIKeyOCTBKPPFQFLKLT-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.90
Rot. Bonds5

About 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 715443) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID715443
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C13H15N3OS/c1-9(2)10-3-5-11(6-4-10)12(17)7-18-13-14-8-15-16-13/h3-6,8-9H,7H2,1-2H3,(H,14,15,16)
InChIKeyOCTBKPPFQFLKLT-UHFFFAOYSA-N
XLogP2.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 715443) is 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CC(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is OCTBKPPFQFLKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9(2)10-3-5-11(6-4-10)12(17)7-18-13-14-8-15-16-13/h3-6,8-9H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 261.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 715443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).