1-phenyl-2-(1,2,4-triazol-1-yl)ethanone

C10H9N3O — CID 2764809

IUPAC1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccccc1
InChIInChI=1S/C10H9N3O/c14-10(6-13-8-11-7-12-13)9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyRXGNQUOYJPSWRW-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.16
Rot. Bonds3

About 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone

1-phenyl-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 2764809) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID2764809
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccccc1
InChIInChI=1S/C10H9N3O/c14-10(6-13-8-11-7-12-13)9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyRXGNQUOYJPSWRW-UHFFFAOYSA-N
XLogP1.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 739374
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 588080
4-(4-Chlorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 139595461
2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone
CID 5298758
1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
CID 716472
1-(2-Bromophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
CID 914824
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
Ethanone, 1-[1,1'-biphenyl]-4-yl-2-(1H-1,2,4-triazol-1-yl)-
CID 13603196
4-(4-Bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25132857
1-(5,6,7,8-Tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 58580481

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone (CID 2764809) is 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is RXGNQUOYJPSWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c14-10(6-13-8-11-7-12-13)9-4-2-1-3-5-9/h1-5,7-8H,6H2.
What are the key properties of 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 187.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 2764809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).