(1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine

C16H22N4O — CID 107077690

IUPAC(1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2nnc3n2CCCC3)c1
InChIInChI=1S/C16H22N4O/c1-12(13-6-5-7-14(10-13)21-2)17-11-16-19-18-15-8-3-4-9-20(15)16/h5-7,10,12,17H,3-4,8-9,11H2,1-2H3/t12-/m0/s1
InChIKeyNRXYVSSCTQZBMS-LBPRGKRZSA-N
MW286.38 g/mol
LogP2.47
Rot. Bonds5

About (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine

(1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine (PubChem CID 107077690) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
PubChem CID107077690
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2nnc3n2CCCC3)c1
InChIInChI=1S/C16H22N4O/c1-12(13-6-5-7-14(10-13)21-2)17-11-16-19-18-15-8-3-4-9-20(15)16/h5-7,10,12,17H,3-4,8-9,11H2,1-2H3/t12-/m0/s1
InChIKeyNRXYVSSCTQZBMS-LBPRGKRZSA-N
XLogP2.47
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076578
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111347064
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111251427
1-(furan-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 113428922
N-[(2-fluoro-5-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 154759294
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111020303
1-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 104578489
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657976
3,5-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523872
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 103729437
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
CID 81373836

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine (CID 107077690) is (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine is COc1cccc([C@H](C)NCc2nnc3n2CCCC3)c1.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine?
The InChIKey is NRXYVSSCTQZBMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(13-6-5-7-14(10-13)21-2)17-11-16-19-18-15-8-3-4-9-20(15)16/h5-7,10,12,17H,3-4,8-9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine?
(1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine has a molecular weight of 286.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 107077690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).