5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine

C15H10F4N4 — CID 141230395

IUPAC5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine
SMILESNc1c(-c2ccc(C(F)(F)F)cc2F)nnn1-c1ccccc1
InChIInChI=1S/C15H10F4N4/c16-12-8-9(15(17,18)19)6-7-11(12)13-14(20)23(22-21-13)10-4-2-1-3-5-10/h1-8H,20H2
InChIKeyNEJQFHRIHGKORJ-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.67
Rot. Bonds2

About 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine

5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine (PubChem CID 141230395) has the molecular formula C15H10F4N4 and a molecular weight of 322.27 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine
PubChem CID141230395
Molecular FormulaC15H10F4N4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine
SMILESNc1c(-c2ccc(C(F)(F)F)cc2F)nnn1-c1ccccc1
InChIInChI=1S/C15H10F4N4/c16-12-8-9(15(17,18)19)6-7-11(12)13-14(20)23(22-21-13)10-4-2-1-3-5-10/h1-8H,20H2
InChIKeyNEJQFHRIHGKORJ-UHFFFAOYSA-N
XLogP3.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine?
The IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine (CID 141230395) is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine.
What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine?
The canonical SMILES for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine is Nc1c(-c2ccc(C(F)(F)F)cc2F)nnn1-c1ccccc1.
What is the InChIKey of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine?
The InChIKey is NEJQFHRIHGKORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4/c16-12-8-9(15(17,18)19)6-7-11(12)13-14(20)23(22-21-13)10-4-2-1-3-5-10/h1-8H,20H2.
What are the key properties of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine?
5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine has a molecular weight of 322.27 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-phenyltriazol-4-amine is sourced from PubChem (CID 141230395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).