(2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine

C16H21ClN4O2 — CID 95780268

IUPAC(2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCc1nc([C@@H]2CN(CCCOc3cccc(Cl)c3)CCO2)n[nH]1
InChIInChI=1S/C16H21ClN4O2/c1-12-18-16(20-19-12)15-11-21(7-9-23-15)6-3-8-22-14-5-2-4-13(17)10-14/h2,4-5,10,15H,3,6-9,11H2,1H3,(H,18,19,20)/t15-/m0/s1
InChIKeyLXNGBJMAMMNQPB-HNNXBMFYSA-N
MW336.82 g/mol
LogP2.61
Rot. Bonds6

About (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine

(2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine (PubChem CID 95780268) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
PubChem CID95780268
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name(2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCc1nc([C@@H]2CN(CCCOc3cccc(Cl)c3)CCO2)n[nH]1
InChIInChI=1S/C16H21ClN4O2/c1-12-18-16(20-19-12)15-11-21(7-9-23-15)6-3-8-22-14-5-2-4-13(17)10-14/h2,4-5,10,15H,3,6-9,11H2,1H3,(H,18,19,20)/t15-/m0/s1
InChIKeyLXNGBJMAMMNQPB-HNNXBMFYSA-N
XLogP2.61
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.61
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

(2S)-4-[2-(3-chlorophenoxy)ethyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 97316174
(2R)-N-[2-(3-methylphenoxy)ethyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine-4-carboxamide
CID 124608412
2-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 127250781
(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(2-pyrazol-1-ylethyl)morpholine
CID 96512312
2-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 127250881
(2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 125016389
(2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 99827008
5-[(3R)-1-[3-(3-chlorophenoxy)propyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 95149279
2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(thiadiazol-5-ylmethyl)morpholine
CID 136543263
[1-[3-(3-chlorophenoxy)propyl]pyrrolidin-3-yl]methanol
CID 111442585
2-[3-[[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetamide
CID 96997026
1-[3-(3-chlorophenoxy)propyl]piperidin-3-ol
CID 110908224

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
The IUPAC name of (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine (CID 95780268) is (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine.
What is the SMILES notation for (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
The canonical SMILES for (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine is Cc1nc([C@@H]2CN(CCCOc3cccc(Cl)c3)CCO2)n[nH]1.
What is the InChIKey of (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
The InChIKey is LXNGBJMAMMNQPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-12-18-16(20-19-12)15-11-21(7-9-23-15)6-3-8-22-14-5-2-4-13(17)10-14/h2,4-5,10,15H,3,6-9,11H2,1H3,(H,18,19,20)/t15-/m0/s1.
What are the key properties of (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
(2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine has a molecular weight of 336.82 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine is sourced from PubChem (CID 95780268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).