N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine

C20H14F3N5 — CID 57339836

IUPACN-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESFC(F)(F)c1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1
InChIInChI=1S/C20H14F3N5/c21-20(22,23)14-5-7-16(8-6-14)28-13-25-19(27-28)17-3-1-2-4-18(17)26-15-9-11-24-12-10-15/h1-13H,(H,24,26)
InChIKeyFKQGSXMNHMVRPW-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.09
Rot. Bonds4

About N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine

N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (PubChem CID 57339836) has the molecular formula C20H14F3N5 and a molecular weight of 381.36 g/mol. Its IUPAC name is N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
PubChem CID57339836
Molecular FormulaC20H14F3N5
Molecular Weight381.36 g/mol
Exact Mass381.12
IUPAC NameN-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESFC(F)(F)c1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1
InChIInChI=1S/C20H14F3N5/c21-20(22,23)14-5-7-16(8-6-14)28-13-25-19(27-28)17-3-1-2-4-18(17)26-15-9-11-24-12-10-15/h1-13H,(H,24,26)
InChIKeyFKQGSXMNHMVRPW-UHFFFAOYSA-N
XLogP5.09
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The IUPAC name of N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (CID 57339836) is N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.
What is the SMILES notation for N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The canonical SMILES for N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is FC(F)(F)c1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1.
What is the InChIKey of N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The InChIKey is FKQGSXMNHMVRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5/c21-20(22,23)14-5-7-16(8-6-14)28-13-25-19(27-28)17-3-1-2-4-18(17)26-15-9-11-24-12-10-15/h1-13H,(H,24,26).
What are the key properties of N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine has a molecular weight of 381.36 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is sourced from PubChem (CID 57339836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).