5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole

C10H7F4N3 — CID 177188524

IUPAC5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole
SMILESCC(F)(F)c1nc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C10H7F4N3/c1-10(13,14)9-15-8(16-17-9)5-2-3-6(11)7(12)4-5/h2-4H,1H3,(H,15,16,17)
InChIKeyWPHOIACQCSLAGQ-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.86
Rot. Bonds2

About 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole

5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole (PubChem CID 177188524) has the molecular formula C10H7F4N3 and a molecular weight of 245.18 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole
PubChem CID177188524
Molecular FormulaC10H7F4N3
Molecular Weight245.18 g/mol
Exact Mass245.06
IUPAC Name5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole
SMILESCC(F)(F)c1nc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C10H7F4N3/c1-10(13,14)9-15-8(16-17-9)5-2-3-6(11)7(12)4-5/h2-4H,1H3,(H,15,16,17)
InChIKeyWPHOIACQCSLAGQ-UHFFFAOYSA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole (CID 177188524) is 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole is CC(F)(F)c1nc(-c2ccc(F)c(F)c2)n[nH]1.
What is the InChIKey of 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole?
The InChIKey is WPHOIACQCSLAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3/c1-10(13,14)9-15-8(16-17-9)5-2-3-6(11)7(12)4-5/h2-4H,1H3,(H,15,16,17).
What are the key properties of 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole?
5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole has a molecular weight of 245.18 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 177188524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).