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

C12H13N3OS — CID 648299

IUPAC1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCCc1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N3OS/c1-2-9-3-5-10(6-4-9)11(16)7-17-12-13-8-14-15-12/h3-6,8H,2,7H2,1H3,(H,13,14,15)
InChIKeyVTOQRQKPOBSELE-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.34
Rot. Bonds5

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

1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 648299) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID648299
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCCc1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N3OS/c1-2-9-3-5-10(6-4-9)11(16)7-17-12-13-8-14-15-12/h3-6,8H,2,7H2,1H3,(H,13,14,15)
InChIKeyVTOQRQKPOBSELE-UHFFFAOYSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-3-ylsulfanyl)-2-propen-1-one
CID 1478923
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 702328
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
Stk071589
CID 569519
1-(4-methylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 884141
2-[(3-Amino-1h-1,2,4-triazol-5-yl)thio]-1-(4-fluorophenyl)ethanone
CID 1711484
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2905654
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 2506041
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 648299) is 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CCc1ccc(C(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is VTOQRQKPOBSELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-9-3-5-10(6-4-9)11(16)7-17-12-13-8-14-15-12/h3-6,8H,2,7H2,1H3,(H,13,14,15).
What are the key properties of 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 247.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 648299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).