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

C16H19F3N4O — CID 97064032

IUPAC1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCOc1cccc(CNCc2nnc3n2C[C@@H](C(F)(F)F)CC3)c1
InChIInChI=1S/C16H19F3N4O/c1-24-13-4-2-3-11(7-13)8-20-9-15-22-21-14-6-5-12(10-23(14)15)16(17,18)19/h2-4,7,12,20H,5-6,8-10H2,1H3/t12-/m0/s1
InChIKeyABXTVXVBBSVGIV-LBPRGKRZSA-N
MW340.35 g/mol
LogP2.70
Rot. Bonds5

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

1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (PubChem CID 97064032) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
PubChem CID97064032
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCOc1cccc(CNCc2nnc3n2C[C@@H](C(F)(F)F)CC3)c1
InChIInChI=1S/C16H19F3N4O/c1-24-13-4-2-3-11(7-13)8-20-9-15-22-21-14-6-5-12(10-23(14)15)16(17,18)19/h2-4,7,12,20H,5-6,8-10H2,1H3/t12-/m0/s1
InChIKeyABXTVXVBBSVGIV-LBPRGKRZSA-N
XLogP2.70
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The IUPAC name of 1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (CID 97064032) is 1-(3-methoxyphenyl)-N-[[(6S)-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-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is COc1cccc(CNCc2nnc3n2C[C@@H](C(F)(F)F)CC3)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The InChIKey is ABXTVXVBBSVGIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-24-13-4-2-3-11(7-13)8-20-9-15-22-21-14-6-5-12(10-23(14)15)16(17,18)19/h2-4,7,12,20H,5-6,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine has a molecular weight of 340.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is sourced from PubChem (CID 97064032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).