3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine

C10H15ClN4 — CID 165452362

IUPAC3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
SMILESCc1nnc(CC2=CC(Cl)CNC2)n1C
InChIInChI=1S/C10H15ClN4/c1-7-13-14-10(15(7)2)4-8-3-9(11)6-12-5-8/h3,9,12H,4-6H2,1-2H3
InChIKeyXTKBANVRUCUBKK-UHFFFAOYSA-N
MW226.71 g/mol
LogP0.80
Rot. Bonds2

About 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine

3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine (PubChem CID 165452362) has the molecular formula C10H15ClN4 and a molecular weight of 226.71 g/mol. Its IUPAC name is 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
PubChem CID165452362
Molecular FormulaC10H15ClN4
Molecular Weight226.71 g/mol
Exact Mass226.10
IUPAC Name3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
SMILESCc1nnc(CC2=CC(Cl)CNC2)n1C
InChIInChI=1S/C10H15ClN4/c1-7-13-14-10(15(7)2)4-8-3-9(11)6-12-5-8/h3,9,12H,4-6H2,1-2H3
InChIKeyXTKBANVRUCUBKK-UHFFFAOYSA-N
XLogP0.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine (CID 165452362) is 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine is Cc1nnc(CC2=CC(Cl)CNC2)n1C.
What is the InChIKey of 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is XTKBANVRUCUBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4/c1-7-13-14-10(15(7)2)4-8-3-9(11)6-12-5-8/h3,9,12H,4-6H2,1-2H3.
What are the key properties of 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine?
3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 226.71 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 165452362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).