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

C18H26N4OS — CID 95329794

IUPAC2-[(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
SMILESCC(C)c1nnc2n1C[C@H](CNCC[S@](=O)c1ccccc1)CC2
InChIInChI=1S/C18H26N4OS/c1-14(2)18-21-20-17-9-8-15(13-22(17)18)12-19-10-11-24(23)16-6-4-3-5-7-16/h3-7,14-15,19H,8-13H2,1-2H3/t15-,24-/m0/s1
InChIKeyMSSXLGLHUSQRMA-OWJWWREXSA-N
MW346.50 g/mol
LogP2.36
Rot. Bonds7

About 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

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 (PubChem CID 95329794) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID95329794
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-[(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
SMILESCC(C)c1nnc2n1C[C@H](CNCC[S@](=O)c1ccccc1)CC2
InChIInChI=1S/C18H26N4OS/c1-14(2)18-21-20-17-9-8-15(13-22(17)18)12-19-10-11-24(23)16-6-4-3-5-7-16/h3-7,14-15,19H,8-13H2,1-2H3/t15-,24-/m0/s1
InChIKeyMSSXLGLHUSQRMA-OWJWWREXSA-N
XLogP2.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-[3-[[(6R)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propyl]pyrrolidin-2-one
CID 95750292
N-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 167962937
N-[[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]quinoxalin-2-amine
CID 95328023
N-[[(2S)-oxan-2-yl]methyl]-1-[(6S)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95329750
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
[3-(1-phenylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105391879
[6-(hydroxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-phenylmethanol
CID 105391953
[6-(aminomethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-phenylmethanol
CID 105392234
N-(1-benzothiophen-3-ylmethyl)-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95607549
5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid
CID 122009464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nnc2n1C[C@H](CNCC[S@](=O)c1ccccc1)CC2.
What is the InChIKey of 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?
The InChIKey is MSSXLGLHUSQRMA-OWJWWREXSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-14(2)18-21-20-17-9-8-15(13-22(17)18)12-19-10-11-24(23)16-6-4-3-5-7-16/h3-7,14-15,19H,8-13H2,1-2H3/t15-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 346.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95329794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).