3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C14H12F5N3 — CID 72929684

IUPAC3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1ccc(F)c(-c2nc(C3CC3)nn2CC(F)(F)F)c1F
InChIInChI=1S/C14H12F5N3/c1-7-2-5-9(15)10(11(7)16)13-20-12(8-3-4-8)21-22(13)6-14(17,18)19/h2,5,8H,3-4,6H2,1H3
InChIKeyUKRKWWZAHZJKSK-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.97
Rot. Bonds3

About 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72929684) has the molecular formula C14H12F5N3 and a molecular weight of 317.26 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72929684
Molecular FormulaC14H12F5N3
Molecular Weight317.26 g/mol
Exact Mass317.10
IUPAC Name3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1ccc(F)c(-c2nc(C3CC3)nn2CC(F)(F)F)c1F
InChIInChI=1S/C14H12F5N3/c1-7-2-5-9(15)10(11(7)16)13-20-12(8-3-4-8)21-22(13)6-14(17,18)19/h2,5,8H,3-4,6H2,1H3
InChIKeyUKRKWWZAHZJKSK-UHFFFAOYSA-N
XLogP3.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72929684) is 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1ccc(F)c(-c2nc(C3CC3)nn2CC(F)(F)F)c1F.
What is the InChIKey of 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is UKRKWWZAHZJKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3/c1-7-2-5-9(15)10(11(7)16)13-20-12(8-3-4-8)21-22(13)6-14(17,18)19/h2,5,8H,3-4,6H2,1H3.
What are the key properties of 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 317.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2,6-difluoro-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72929684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).