2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol

C17H24N4O2 — CID 99702842

IUPAC2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol
SMILESCC[C@H](N[C@@H]1CCc2nc(COC)nn2C1)c1ccccc1O
InChIInChI=1S/C17H24N4O2/c1-3-14(13-6-4-5-7-15(13)22)18-12-8-9-17-19-16(11-23-2)20-21(17)10-12/h4-7,12,14,18,22H,3,8-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyUUZHJPRHPAOBBY-OCCSQVGLSA-N
MW316.41 g/mol
LogP2.19
Rot. Bonds6

About 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol

2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol (PubChem CID 99702842) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol
PubChem CID99702842
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol
SMILESCC[C@H](N[C@@H]1CCc2nc(COC)nn2C1)c1ccccc1O
InChIInChI=1S/C17H24N4O2/c1-3-14(13-6-4-5-7-15(13)22)18-12-8-9-17-19-16(11-23-2)20-21(17)10-12/h4-7,12,14,18,22H,3,8-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyUUZHJPRHPAOBBY-OCCSQVGLSA-N
XLogP2.19
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol?
The IUPAC name of 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol (CID 99702842) is 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol.
What is the SMILES notation for 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol?
The canonical SMILES for 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol is CC[C@H](N[C@@H]1CCc2nc(COC)nn2C1)c1ccccc1O.
What is the InChIKey of 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol?
The InChIKey is UUZHJPRHPAOBBY-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-3-14(13-6-4-5-7-15(13)22)18-12-8-9-17-19-16(11-23-2)20-21(17)10-12/h4-7,12,14,18,22H,3,8-11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol?
2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol has a molecular weight of 316.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propyl]phenol is sourced from PubChem (CID 99702842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).