(2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine

C18H23ClN4O — CID 125138246

IUPAC(2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine
SMILESC[C@H]1CO[C@@H](c2cccc(Cl)c2)CN1Cc1nnc2n1CCCC2
InChIInChI=1S/C18H23ClN4O/c1-13-12-24-16(14-5-4-6-15(19)9-14)10-22(13)11-18-21-20-17-7-2-3-8-23(17)18/h4-6,9,13,16H,2-3,7-8,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyHGDATKWBTOXGRP-XJKSGUPXSA-N
MW346.86 g/mol
LogP3.23
Rot. Bonds3

About (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine

(2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine (PubChem CID 125138246) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine.

Molecular Properties

Compound Name(2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine
PubChem CID125138246
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name(2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine
SMILESC[C@H]1CO[C@@H](c2cccc(Cl)c2)CN1Cc1nnc2n1CCCC2
InChIInChI=1S/C18H23ClN4O/c1-13-12-24-16(14-5-4-6-15(19)9-14)10-22(13)11-18-21-20-17-7-2-3-8-23(17)18/h4-6,9,13,16H,2-3,7-8,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyHGDATKWBTOXGRP-XJKSGUPXSA-N
XLogP3.23
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5R)-2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]morpholine
CID 99828071
(2R,5S)-2-(3-chlorophenyl)-5-methyl-4-[(2-methylpyrazol-3-yl)methyl]morpholine
CID 99828049
2-[[(2R,5S)-2-(3-chlorophenyl)-5-methylmorpholin-4-yl]methyl]pyrimidin-4-amine
CID 124621384
(2S,5S)-2-(3-chlorophenyl)-4-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methylmorpholine
CID 99828055
3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59939371
(2S)-1-[(2R,5R)-2-(3-chlorophenyl)-5-methylmorpholin-4-yl]-3-methoxypropan-2-ol
CID 124621379
2-(3-chlorophenyl)-4-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-methylmorpholine
CID 122147461
cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide
CID 97077113
4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]methyl]benzoic acid
CID 122034650
(2R,5S)-2-(3-chlorophenyl)-N,N,5-trimethylmorpholine-4-sulfonamide
CID 99825537
1-[(2R,5S)-2-(3-chlorophenyl)-5-methylmorpholin-4-yl]-2-pyridin-4-ylethanone
CID 124619075
2,5-dichloro-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107076942

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine?
The IUPAC name of (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine (CID 125138246) is (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine.
What is the SMILES notation for (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine?
The canonical SMILES for (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine is C[C@H]1CO[C@@H](c2cccc(Cl)c2)CN1Cc1nnc2n1CCCC2.
What is the InChIKey of (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine?
The InChIKey is HGDATKWBTOXGRP-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-13-12-24-16(14-5-4-6-15(19)9-14)10-22(13)11-18-21-20-17-7-2-3-8-23(17)18/h4-6,9,13,16H,2-3,7-8,10-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine?
(2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine has a molecular weight of 346.86 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(3-chlorophenyl)-5-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine is sourced from PubChem (CID 125138246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).