5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine

C18H19F3N6 — CID 135091406

IUPAC5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine
SMILESCc1cc(N2CCC(c3nc(N)n[nH]3)CC2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H19F3N6/c1-10-8-15(13-3-2-12(18(19,20)21)9-14(13)23-10)27-6-4-11(5-7-27)16-24-17(22)26-25-16/h2-3,8-9,11H,4-7H2,1H3,(H3,22,24,25,26)
InChIKeyNPWGQPQVWCCDLT-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.65
Rot. Bonds2

About 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine

5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 135091406) has the molecular formula C18H19F3N6 and a molecular weight of 376.39 g/mol. Its IUPAC name is 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine
PubChem CID135091406
Molecular FormulaC18H19F3N6
Molecular Weight376.39 g/mol
Exact Mass376.16
IUPAC Name5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine
SMILESCc1cc(N2CCC(c3nc(N)n[nH]3)CC2)c2ccc(C(F)(F)F)cc2n1
InChIInChI=1S/C18H19F3N6/c1-10-8-15(13-3-2-12(18(19,20)21)9-14(13)23-10)27-6-4-11(5-7-27)16-24-17(22)26-25-16/h2-3,8-9,11H,4-7H2,1H3,(H3,22,24,25,26)
InChIKeyNPWGQPQVWCCDLT-UHFFFAOYSA-N
XLogP3.65
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine (CID 135091406) is 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine is Cc1cc(N2CCC(c3nc(N)n[nH]3)CC2)c2ccc(C(F)(F)F)cc2n1.
What is the InChIKey of 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is NPWGQPQVWCCDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6/c1-10-8-15(13-3-2-12(18(19,20)21)9-14(13)23-10)27-6-4-11(5-7-27)16-24-17(22)26-25-16/h2-3,8-9,11H,4-7H2,1H3,(H3,22,24,25,26).
What are the key properties of 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine?
5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 376.39 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 135091406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).