(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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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).