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

C16H19F3N4O — CID 71873034

IUPAC1-(3-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCOc1cccc(CNCc2nnc3n2CC(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
InChIKeyABXTVXVBBSVGIV-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.70
Rot. Bonds5

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

1-(3-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (PubChem CID 71873034) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[[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-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
PubChem CID71873034
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name1-(3-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCOc1cccc(CNCc2nnc3n2CC(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
InChIKeyABXTVXVBBSVGIV-UHFFFAOYSA-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-[[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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Related Compounds

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CID 44379970
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CID 50959792
2-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidino]methyl}phenyl trifluoromethyl ether
CID 53192673
1-[[3-(Difluoromethoxy)phenyl]methyl]-1-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53523534
1-[[3-(Difluoromethoxy)phenyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 53532152
N-[(3-phenylmethoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53570484
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine
CID 53584159
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 53588375
1-[[1-[(3-Methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 53596770
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine
CID 53609917
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine
CID 53612872
7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53619057

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-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-(3-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (CID 71873034) is 1-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is COc1cccc(CNCc2nnc3n2CC(C(F)(F)F)CC3)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The InChIKey is ABXTVXVBBSVGIV-UHFFFAOYSA-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.
What are the key properties of 1-(3-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
1-(3-methoxyphenyl)-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 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-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is sourced from PubChem (CID 71873034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).