[1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone

C13H10F3N3O — CID 22369153

IUPAC[1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C1(n2cncn2)CC1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)10-3-1-9(2-4-10)11(20)12(5-6-12)19-8-17-7-18-19/h1-4,7-8H,5-6H2
InChIKeyORLFIQCALWQZCO-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.67
Rot. Bonds3

About [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone

[1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 22369153) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID22369153
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name[1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C1(n2cncn2)CC1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)10-3-1-9(2-4-10)11(20)12(5-6-12)19-8-17-7-18-19/h1-4,7-8H,5-6H2
InChIKeyORLFIQCALWQZCO-UHFFFAOYSA-N
XLogP2.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 588080
2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone
CID 5298758
1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 2764809
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
1-(5,6,7,8-Tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 58580481
2-(3-nitro-1H-1,2,4-triazol-1-yl)-1-phenylethanone
CID 683551
2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-1-phenylethanone
CID 942005
2-(3-amino-1H-1,2,4-triazol-1-yl)-1-phenyl-1-ethanone
CID 3840352
1-(4-Benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 58580493

Frequently Asked Questions

What is the IUPAC name of [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone (CID 22369153) is [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)C1(n2cncn2)CC1.
What is the InChIKey of [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is ORLFIQCALWQZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c14-13(15,16)10-3-1-9(2-4-10)11(20)12(5-6-12)19-8-17-7-18-19/h1-4,7-8H,5-6H2.
What are the key properties of [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone?
[1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 281.24 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2,4-triazol-1-yl)cyclopropyl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 22369153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).