3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole

C19H22ClN5O — CID 72848906

IUPAC3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCN1CCC(Cc2nc(-c3ccon3)n(Cc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C19H22ClN5O/c1-24-9-6-14(7-10-24)12-18-21-19(17-8-11-26-23-17)25(22-18)13-15-2-4-16(20)5-3-15/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3
InChIKeyVABYKROYMLGIRJ-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.52
Rot. Bonds5

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

3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 72848906) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
PubChem CID72848906
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC Name3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCN1CCC(Cc2nc(-c3ccon3)n(Cc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C19H22ClN5O/c1-24-9-6-14(7-10-24)12-18-21-19(17-8-11-26-23-17)25(22-18)13-15-2-4-16(20)5-3-15/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3
InChIKeyVABYKROYMLGIRJ-UHFFFAOYSA-N
XLogP3.52
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole with MolForge

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Related Compounds

4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 72871904
4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 72855043
5-(6-chloroimidazo[1,2-a]pyridin-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56709722
(5R)-1-[(4-chlorophenyl)methyl]-5-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 97133541
3-[(4-chlorophenyl)methyl]-1-methylpyrrolidine
CID 70566660
5-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56918634
5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72896173
1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436682
1-[(4-chlorophenyl)methyl]-3-(1-methylpiperidin-4-yl)oxyindazole
CID 67698618
2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid
CID 74248076
4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 86704291
3-[(4-chlorophenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948432

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole (CID 72848906) is 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole is CN1CCC(Cc2nc(-c3ccon3)n(Cc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
The InChIKey is VABYKROYMLGIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O/c1-24-9-6-14(7-10-24)12-18-21-19(17-8-11-26-23-17)25(22-18)13-15-2-4-16(20)5-3-15/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3.
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole has a molecular weight of 371.87 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 72848906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).