1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine

C16H19F3N4 — CID 71929257

IUPAC1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCc1ccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C16H19F3N4/c1-11-2-4-12(5-3-11)8-20-9-15-22-21-14-7-6-13(10-23(14)15)16(17,18)19/h2-5,13,20H,6-10H2,1H3
InChIKeyYZRHARWVHSTKHL-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.00
Rot. Bonds4

About 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine

1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (PubChem CID 71929257) has the molecular formula C16H19F3N4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
PubChem CID71929257
Molecular FormulaC16H19F3N4
Molecular Weight324.35 g/mol
Exact Mass324.16
IUPAC Name1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCc1ccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C16H19F3N4/c1-11-2-4-12(5-3-11)8-20-9-15-22-21-14-7-6-13(10-23(14)15)16(17,18)19/h2-5,13,20H,6-10H2,1H3
InChIKeyYZRHARWVHSTKHL-UHFFFAOYSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The IUPAC name of 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (CID 71929257) is 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The canonical SMILES for 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is Cc1ccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The InChIKey is YZRHARWVHSTKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4/c1-11-2-4-12(5-3-11)8-20-9-15-22-21-14-7-6-13(10-23(14)15)16(17,18)19/h2-5,13,20H,6-10H2,1H3.
What are the key properties of 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine has a molecular weight of 324.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is sourced from PubChem (CID 71929257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).