(5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole

C15H12F3N3 — CID 139205001

IUPAC(5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole
SMILESFC(F)(F)c1ccc(N2N=NC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C15H12F3N3/c16-15(17,18)12-6-8-13(9-7-12)21-14(10-19-20-21)11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m1/s1
InChIKeyHOGFRSZPQXLSTQ-CQSZACIVSA-N
MW291.28 g/mol
LogP4.63
Rot. Bonds2

About (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole

(5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole (PubChem CID 139205001) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole.

Molecular Properties

Compound Name(5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole
PubChem CID139205001
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name(5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole
SMILESFC(F)(F)c1ccc(N2N=NC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C15H12F3N3/c16-15(17,18)12-6-8-13(9-7-12)21-14(10-19-20-21)11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m1/s1
InChIKeyHOGFRSZPQXLSTQ-CQSZACIVSA-N
XLogP4.63
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-amine
CID 133180308
2-[2-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]-1H-benzimidazole
CID 136754201
1-(3,4-dihydro-2H-pyrrol-5-yl)-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 73162628
2,2-ditert-butyl-3-phenyl-1-[4-(trifluoromethyl)phenyl]azasiliridine
CID 23584843
1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol
CID 87485549
2-[4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-4,5-dihydrotriazol-1-yl]phenoxy]acetonitrile
CID 71079803
1-(4-tert-butylphenyl)-2-phenylaziridine
CID 24756001
(3aR,6S,6aS)-6a-methyl-6-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole
CID 56953948
phosphane;trifluoromethylbenzene
CID 175486194
trifluoromethylbenzene;dihydrochloride
CID 171928889
3-phenyl-5-(2-phenylethenyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 3688363
(1S,2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]cyclobutane-1,2-diol
CID 16663926

Frequently Asked Questions

What is the IUPAC name of (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole?
The IUPAC name of (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole (CID 139205001) is (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole.
What is the SMILES notation for (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole?
The canonical SMILES for (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole is FC(F)(F)c1ccc(N2N=NC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole?
The InChIKey is HOGFRSZPQXLSTQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12F3N3/c16-15(17,18)12-6-8-13(9-7-12)21-14(10-19-20-21)11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m1/s1.
What are the key properties of (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole?
(5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole has a molecular weight of 291.28 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-phenyl-1-[4-(trifluoromethyl)phenyl]-4,5-dihydrotriazole is sourced from PubChem (CID 139205001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).