(2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol

C18H27N5O — CID 95610620

IUPAC(2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol
SMILESCc1nc2n(n1)C[C@@H](NC[C@H](O)CN(C)Cc1ccccc1)CC2
InChIInChI=1S/C18H27N5O/c1-14-20-18-9-8-16(12-23(18)21-14)19-10-17(24)13-22(2)11-15-6-4-3-5-7-15/h3-7,16-17,19,24H,8-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyQZGWRFWTVIZAIT-IRXDYDNUSA-N
MW329.45 g/mol
LogP0.98
Rot. Bonds7

About (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol

(2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol (PubChem CID 95610620) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol
PubChem CID95610620
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol
SMILESCc1nc2n(n1)C[C@@H](NC[C@H](O)CN(C)Cc1ccccc1)CC2
InChIInChI=1S/C18H27N5O/c1-14-20-18-9-8-16(12-23(18)21-14)19-10-17(24)13-22(2)11-15-6-4-3-5-7-15/h3-7,16-17,19,24H,8-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyQZGWRFWTVIZAIT-IRXDYDNUSA-N
XLogP0.98
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[benzyl(methyl)amino]-3-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol
CID 95610619
(2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol
CID 95343455
(2S)-1-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-3-phenoxypropan-2-ol
CID 95347987
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol
CID 95979078
(1R)-1-(2-chlorophenyl)-2-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]ethanol
CID 95979079
(2S)-1-(furan-2-ylmethoxy)-3-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol
CID 95345327
1-(cyclopropylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]propan-2-ol
CID 43165876
(6S)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95346072
(1S)-2-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-1-phenylethanol
CID 95607448
1-(cyclopropylamino)-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 61420561
(2S)-1-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 129461201
1-[(2-chlorophenyl)methyl-methylamino]-3-(cyclopropylamino)propan-2-ol
CID 61416955

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol (CID 95610620) is (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol is Cc1nc2n(n1)C[C@@H](NC[C@H](O)CN(C)Cc1ccccc1)CC2.
What is the InChIKey of (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol?
The InChIKey is QZGWRFWTVIZAIT-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H27N5O/c1-14-20-18-9-8-16(12-23(18)21-14)19-10-17(24)13-22(2)11-15-6-4-3-5-7-15/h3-7,16-17,19,24H,8-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol?
(2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol has a molecular weight of 329.45 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(methyl)amino]-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 95610620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).