3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C16H17F3N6 — CID 97438511

IUPAC3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESC[C@@H](c1nc(CCc2ccccc2)nn1CC(F)(F)F)n1cncn1
InChIInChI=1S/C16H17F3N6/c1-12(25-11-20-10-21-25)15-22-14(23-24(15)9-16(17,18)19)8-7-13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3/t12-/m0/s1
InChIKeyBZXZYUDZMDPAFL-LBPRGKRZSA-N
MW350.35 g/mol
LogP2.83
Rot. Bonds6

About 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 97438511) has the molecular formula C16H17F3N6 and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID97438511
Molecular FormulaC16H17F3N6
Molecular Weight350.35 g/mol
Exact Mass350.15
IUPAC Name3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESC[C@@H](c1nc(CCc2ccccc2)nn1CC(F)(F)F)n1cncn1
InChIInChI=1S/C16H17F3N6/c1-12(25-11-20-10-21-25)15-22-14(23-24(15)9-16(17,18)19)8-7-13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3/t12-/m0/s1
InChIKeyBZXZYUDZMDPAFL-LBPRGKRZSA-N
XLogP2.83
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 97438511) is 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is C[C@@H](c1nc(CCc2ccccc2)nn1CC(F)(F)F)n1cncn1.
What is the InChIKey of 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is BZXZYUDZMDPAFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N6/c1-12(25-11-20-10-21-25)15-22-14(23-24(15)9-16(17,18)19)8-7-13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3/t12-/m0/s1.
What are the key properties of 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 350.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 97438511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).