N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine

C16H14F3N5 — CID 129044250

IUPACN-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cc(Nc2ncn[nH]2)cc(C)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H14F3N5/c1-9-5-12(23-15-21-8-22-24-15)6-10(2)14(9)11-3-4-13(20-7-11)16(17,18)19/h3-8H,1-2H3,(H2,21,22,23,24)
InChIKeyLTDXEFGAUSONRN-UHFFFAOYSA-N
MW333.32 g/mol
LogP4.25
Rot. Bonds3

About N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine

N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine (PubChem CID 129044250) has the molecular formula C16H14F3N5 and a molecular weight of 333.32 g/mol. Its IUPAC name is N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine
PubChem CID129044250
Molecular FormulaC16H14F3N5
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC NameN-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cc(Nc2ncn[nH]2)cc(C)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H14F3N5/c1-9-5-12(23-15-21-8-22-24-15)6-10(2)14(9)11-3-4-13(20-7-11)16(17,18)19/h3-8H,1-2H3,(H2,21,22,23,24)
InChIKeyLTDXEFGAUSONRN-UHFFFAOYSA-N
XLogP4.25
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine (CID 129044250) is N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine is Cc1cc(Nc2ncn[nH]2)cc(C)c1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is LTDXEFGAUSONRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5/c1-9-5-12(23-15-21-8-22-24-15)6-10(2)14(9)11-3-4-13(20-7-11)16(17,18)19/h3-8H,1-2H3,(H2,21,22,23,24).
What are the key properties of N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine?
N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 333.32 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 129044250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).