2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine

C17H24N4O2S — CID 95311250

IUPAC2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine
SMILESCCc1nnc2n1C[C@@H](CNCCS(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C17H24N4O2S/c1-2-16-19-20-17-9-8-14(13-21(16)17)12-18-10-11-24(22,23)15-6-4-3-5-7-15/h3-7,14,18H,2,8-13H2,1H3/t14-/m1/s1
InChIKeyBJJPNCHMNBPRQL-CQSZACIVSA-N
MW348.47 g/mol
LogP1.47
Rot. Bonds7

About 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine

2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine (PubChem CID 95311250) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine
PubChem CID95311250
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine
SMILESCCc1nnc2n1C[C@@H](CNCCS(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C17H24N4O2S/c1-2-16-19-20-17-9-8-14(13-21(16)17)12-18-10-11-24(22,23)15-6-4-3-5-7-15/h3-7,14,18H,2,8-13H2,1H3/t14-/m1/s1
InChIKeyBJJPNCHMNBPRQL-CQSZACIVSA-N
XLogP1.47
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 95329776
N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]quinazolin-4-amine
CID 95764257
N-[[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]-1,3-benzothiazol-2-amine
CID 95326395
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95302274
1-[(6S)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 95333628
2-[(S)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine
CID 95329794
2-[(R)-phenylsulfinyl]-N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine
CID 95329792
2-ethoxy-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyridine-3-carboxamide
CID 86772369
N-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63879976
N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
CID 113230159
N-[(2-methyl-3-pyridinyl)methyl]-1-[(6R)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95305026
3-ethyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 86772927

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine?
The IUPAC name of 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine (CID 95311250) is 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine?
The canonical SMILES for 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine is CCc1nnc2n1C[C@@H](CNCCS(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine?
The InChIKey is BJJPNCHMNBPRQL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-2-16-19-20-17-9-8-14(13-21(16)17)12-18-10-11-24(22,23)15-6-4-3-5-7-15/h3-7,14,18H,2,8-13H2,1H3/t14-/m1/s1.
What are the key properties of 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine?
2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine has a molecular weight of 348.47 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]ethanamine is sourced from PubChem (CID 95311250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).