(3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine

C14H17ClN4O — CID 94191246

IUPAC(3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1Cn1ncnc1-c1ccccc1Cl
InChIInChI=1S/C14H17ClN4O/c1-11-8-20-7-6-18(11)10-19-14(16-9-17-19)12-4-2-3-5-13(12)15/h2-5,9,11H,6-8,10H2,1H3/t11-/m0/s1
InChIKeyVAOGCRDSQIZLIA-NSHDSACASA-N
MW292.77 g/mol
LogP2.28
Rot. Bonds3

About (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine

(3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine (PubChem CID 94191246) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine
PubChem CID94191246
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name(3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1Cn1ncnc1-c1ccccc1Cl
InChIInChI=1S/C14H17ClN4O/c1-11-8-20-7-6-18(11)10-19-14(16-9-17-19)12-4-2-3-5-13(12)15/h2-5,9,11H,6-8,10H2,1H3/t11-/m0/s1
InChIKeyVAOGCRDSQIZLIA-NSHDSACASA-N
XLogP2.28
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile
CID 56786488
5-chloro-6-[(3-methylmorpholin-4-yl)methyl]pyridin-2-amine
CID 62892343
CID 174031612
CID 174031612
5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazol-4-amine
CID 118280581
2-(2-chlorophenyl)-2-(3-methylmorpholin-4-yl)ethanamine
CID 43541974
(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine
CID 59376141
2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol
CID 111113196
2-(3-methylmorpholin-4-yl)-1-(2-methylphenyl)ethanamine
CID 43542047
N-methyl-6-[(3-methylmorpholin-4-yl)methyl]pyridin-2-amine
CID 79242723
[4-[(3-methylmorpholin-4-yl)methyl]phenyl]methanol
CID 110008118
4-[(3-methylmorpholin-4-yl)methyl]phenol
CID 82972800
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylmorpholine
CID 60796849

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine (CID 94191246) is (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine is C[C@H]1COCCN1Cn1ncnc1-c1ccccc1Cl.
What is the InChIKey of (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine?
The InChIKey is VAOGCRDSQIZLIA-NSHDSACASA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-11-8-20-7-6-18(11)10-19-14(16-9-17-19)12-4-2-3-5-13(12)15/h2-5,9,11H,6-8,10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine?
(3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine has a molecular weight of 292.77 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine is sourced from PubChem (CID 94191246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).