1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine

C14H16Cl2N4 — CID 122138465

IUPAC1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine
SMILESClc1cccc(CN2CCCC(n3cncn3)C2)c1Cl
InChIInChI=1S/C14H16Cl2N4/c15-13-5-1-3-11(14(13)16)7-19-6-2-4-12(8-19)20-10-17-9-18-20/h1,3,5,9-10,12H,2,4,6-8H2
InChIKeySAIQAVKZVMZKNJ-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.42
Rot. Bonds3

About 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine

1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine (PubChem CID 122138465) has the molecular formula C14H16Cl2N4 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine
PubChem CID122138465
Molecular FormulaC14H16Cl2N4
Molecular Weight311.22 g/mol
Exact Mass310.08
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine
SMILESClc1cccc(CN2CCCC(n3cncn3)C2)c1Cl
InChIInChI=1S/C14H16Cl2N4/c15-13-5-1-3-11(14(13)16)7-19-6-2-4-12(8-19)20-10-17-9-18-20/h1,3,5,9-10,12H,2,4,6-8H2
InChIKeySAIQAVKZVMZKNJ-UHFFFAOYSA-N
XLogP3.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-1-[(2,3-dichlorophenyl)methyl]piperidine
CID 107309973
(3R)-1-[(3,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine
CID 124614437
1-[(2,3-dichlorophenyl)methyl]azetidine
CID 131042479
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
2-[1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]ethanol
CID 113346057
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544
1-[(1-cyclopropylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)piperidine
CID 136568371
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
(3R)-1-[(3R)-3-phenylbutyl]-3-(1,2,4-triazol-1-yl)piperidine
CID 129429411
(3R)-1-[(2S)-2-phenylbutyl]-3-(1,2,4-triazol-1-yl)piperidine
CID 129358972
3-(chloromethyl)-1-[(2,3-dichlorophenyl)methyl]pyrrolidine
CID 107309985
4-tert-butyl-2-[[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 138055860

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine (CID 122138465) is 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine is Clc1cccc(CN2CCCC(n3cncn3)C2)c1Cl.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine?
The InChIKey is SAIQAVKZVMZKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4/c15-13-5-1-3-11(14(13)16)7-19-6-2-4-12(8-19)20-10-17-9-18-20/h1,3,5,9-10,12H,2,4,6-8H2.
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine?
1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine has a molecular weight of 311.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine is sourced from PubChem (CID 122138465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).