4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole

C10H7F4N3 — CID 175829568

IUPAC4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole
SMILES[2H]c1c(C(F)(F)F)ccc(-c2cn(C)nn2)c1F
InChIInChI=1S/C10H7F4N3/c1-17-5-9(15-16-17)7-3-2-6(4-8(7)11)10(12,13)14/h2-5H,1H3/i4D
InChIKeyIUDFPBJTRXWWIF-QYKNYGDISA-N
MW246.19 g/mol
LogP2.64
Rot. Bonds1

About 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole

4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole (PubChem CID 175829568) has the molecular formula C10H7F4N3 and a molecular weight of 246.19 g/mol. Its IUPAC name is 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole
PubChem CID175829568
Molecular FormulaC10H7F4N3
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole
SMILES[2H]c1c(C(F)(F)F)ccc(-c2cn(C)nn2)c1F
InChIInChI=1S/C10H7F4N3/c1-17-5-9(15-16-17)7-3-2-6(4-8(7)11)10(12,13)14/h2-5H,1H3/i4D
InChIKeyIUDFPBJTRXWWIF-QYKNYGDISA-N
XLogP2.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole?
The IUPAC name of 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole (CID 175829568) is 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole.
What is the SMILES notation for 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole?
The canonical SMILES for 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole is [2H]c1c(C(F)(F)F)ccc(-c2cn(C)nn2)c1F.
What is the InChIKey of 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole?
The InChIKey is IUDFPBJTRXWWIF-QYKNYGDISA-N. The full InChI is InChI=1S/C10H7F4N3/c1-17-5-9(15-16-17)7-3-2-6(4-8(7)11)10(12,13)14/h2-5H,1H3/i4D.
What are the key properties of 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole?
4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole has a molecular weight of 246.19 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-deuterio-2-fluoro-4-(trifluoromethyl)phenyl]-1-methyltriazole is sourced from PubChem (CID 175829568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).