4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine

C16H21ClN4O — CID 131892879

IUPAC4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine
SMILESCc1cc(Cl)ccc1-n1ncnc1CCCN1CCOCC1
InChIInChI=1S/C16H21ClN4O/c1-13-11-14(17)4-5-15(13)21-16(18-12-19-21)3-2-6-20-7-9-22-10-8-20/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyJNENYOREEAJDPA-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.49
Rot. Bonds5

About 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine

4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine (PubChem CID 131892879) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine
PubChem CID131892879
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine
SMILESCc1cc(Cl)ccc1-n1ncnc1CCCN1CCOCC1
InChIInChI=1S/C16H21ClN4O/c1-13-11-14(17)4-5-15(13)21-16(18-12-19-21)3-2-6-20-7-9-22-10-8-20/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyJNENYOREEAJDPA-UHFFFAOYSA-N
XLogP2.49
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4,6-dichloropyrimidin-5-yl)propyl]morpholine
CID 170871352
4-[3-[1-(2,4-dichlorophenyl)pyrazol-3-yl]propyl]morpholine
CID 58514055
4-[3-(5-chloro-2-methyl-1H-indol-3-yl)propyl]morpholine
CID 170871001
4-(3-pyrimidin-4-ylpropyl)morpholine
CID 170871346
4-(4-chloro-2-methylphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113106058
4-[3-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)propyl]morpholine
CID 12612369
4-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]morpholine
CID 872206
6-chloro-5-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 170871362
4-chloro-3,5-dimethyl-2-(3-morpholin-4-ylpropyl)phenol
CID 170869854
4-[3-(2-bromo-6-fluoro-3-methylphenyl)propyl]morpholine
CID 170869770
N'-(4-chloro-2-methylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518449
4-[3-[3,5-bis(3-morpholin-4-ylpropyl)phenyl]propyl]morpholine
CID 170870147

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine?
The IUPAC name of 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine (CID 131892879) is 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine is Cc1cc(Cl)ccc1-n1ncnc1CCCN1CCOCC1.
What is the InChIKey of 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine?
The InChIKey is JNENYOREEAJDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-13-11-14(17)4-5-15(13)21-16(18-12-19-21)3-2-6-20-7-9-22-10-8-20/h4-5,11-12H,2-3,6-10H2,1H3.
What are the key properties of 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine?
4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine has a molecular weight of 320.82 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine is sourced from PubChem (CID 131892879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).