3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one

C17H21ClN4O3 — CID 167968222

IUPAC3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCOC(c3n[nH]c(CO)n3)C2)cc1Cl
InChIInChI=1S/C17H21ClN4O3/c1-11-2-3-12(8-13(11)18)4-5-16(24)22-6-7-25-14(9-22)17-19-15(10-23)20-21-17/h2-3,8,14,23H,4-7,9-10H2,1H3,(H,19,20,21)
InChIKeyQIOIRIYOKWLJMR-UHFFFAOYSA-N
MW364.83 g/mol
LogP1.79
Rot. Bonds5

About 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one

3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one (PubChem CID 167968222) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one
PubChem CID167968222
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCOC(c3n[nH]c(CO)n3)C2)cc1Cl
InChIInChI=1S/C17H21ClN4O3/c1-11-2-3-12(8-13(11)18)4-5-16(24)22-6-7-25-14(9-22)17-19-15(10-23)20-21-17/h2-3,8,14,23H,4-7,9-10H2,1H3,(H,19,20,21)
InChIKeyQIOIRIYOKWLJMR-UHFFFAOYSA-N
XLogP1.79
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-methyl-3-pyridinyl)-1-[(2R)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 96511839
4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one
CID 167919268
2-phenylmethoxy-1-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71872803
2-phenylmethoxy-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 96511848
(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96996811
1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-5-phenylpent-4-en-1-one
CID 71928774
3-(4-ethylphenyl)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]propan-1-one
CID 97344976
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 96996858
4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
CID 96511836
[3-(4-methylmorpholin-2-yl)-1H-1,2,4-triazol-5-yl]methanol
CID 79600443
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 96996893

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one (CID 167968222) is 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCOC(c3n[nH]c(CO)n3)C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one?
The InChIKey is QIOIRIYOKWLJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-11-2-3-12(8-13(11)18)4-5-16(24)22-6-7-25-14(9-22)17-19-15(10-23)20-21-17/h2-3,8,14,23H,4-7,9-10H2,1H3,(H,19,20,21).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one?
3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one has a molecular weight of 364.83 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 167968222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).