3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C18H19F3N6 — CID 72847265

IUPAC3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(Cn1cncn1)c1nc(C2(c3ccccc3)CC2)nn1CC(F)(F)F
InChIInChI=1S/C18H19F3N6/c1-13(9-26-12-22-11-23-26)15-24-16(25-27(15)10-18(19,20)21)17(7-8-17)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3
InChIKeySYCSWHQSNCEEHN-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.32
Rot. Bonds6

About 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72847265) has the molecular formula C18H19F3N6 and a molecular weight of 376.39 g/mol. Its IUPAC name is 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72847265
Molecular FormulaC18H19F3N6
Molecular Weight376.39 g/mol
Exact Mass376.16
IUPAC Name3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(Cn1cncn1)c1nc(C2(c3ccccc3)CC2)nn1CC(F)(F)F
InChIInChI=1S/C18H19F3N6/c1-13(9-26-12-22-11-23-26)15-24-16(25-27(15)10-18(19,20)21)17(7-8-17)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3
InChIKeySYCSWHQSNCEEHN-UHFFFAOYSA-N
XLogP3.32
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72847265) is 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(Cn1cncn1)c1nc(C2(c3ccccc3)CC2)nn1CC(F)(F)F.
What is the InChIKey of 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is SYCSWHQSNCEEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6/c1-13(9-26-12-22-11-23-26)15-24-16(25-27(15)10-18(19,20)21)17(7-8-17)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 376.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72847265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).