1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone

C17H12F3N3O2 — CID 90404333

IUPAC1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F3N3O2/c1-11(24)12-2-4-13(5-3-12)16-21-10-23(22-16)14-6-8-15(9-7-14)25-17(18,19)20/h2-10H,1H3
InChIKeyKLMBKUWIWGELDM-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.04
Rot. Bonds4

About 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone

1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone (PubChem CID 90404333) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone
PubChem CID90404333
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H12F3N3O2/c1-11(24)12-2-4-13(5-3-12)16-21-10-23(22-16)14-6-8-15(9-7-14)25-17(18,19)20/h2-10H,1H3
InChIKeyKLMBKUWIWGELDM-UHFFFAOYSA-N
XLogP4.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 25475227
4-(1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-3-yl)benzaldehyde
CID 57824462
1-(4-Methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1h-1,2,4-triazole
CID 139033802
4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 72845629
4-[5-[1-(4-methoxyphenyl)-1H-tetraazol-5-yl]-4-(trifluoromethyl)-2-pyrimidinyl]benzamide
CID 24824848
3-(difluoromethoxy)-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 53603652
(E)-3-(4-methoxyphenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 76330394
1-(3,4-Dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 178295367
1-(4-Methoxyphenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 9880723
3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzoic Acid
CID 11631641
4-(1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-3-yl)aniline
CID 57824490
{4-[1-(4-trifluoromethoxyphenyl)-1H-[1,2,4]triazol-3-yl]-phenyl}-methanol
CID 66776992

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone (CID 90404333) is 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone is CC(=O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone?
The InChIKey is KLMBKUWIWGELDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c1-11(24)12-2-4-13(5-3-12)16-21-10-23(22-16)14-6-8-15(9-7-14)25-17(18,19)20/h2-10H,1H3.
What are the key properties of 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone?
1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone has a molecular weight of 347.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 90404333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).