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

C9H13ClN4 — CID 165459920

IUPAC3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine
SMILESCc1nnc(C2=CC(Cl)CNC2)n1C
InChIInChI=1S/C9H13ClN4/c1-6-12-13-9(14(6)2)7-3-8(10)5-11-4-7/h3,8,11H,4-5H2,1-2H3
InChIKeyKKSKJYFWVPEMIY-UHFFFAOYSA-N
MW212.68 g/mol
LogP0.72
Rot. Bonds1

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

3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 165459920) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is 3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine
PubChem CID165459920
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC Name3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine
SMILESCc1nnc(C2=CC(Cl)CNC2)n1C
InChIInChI=1S/C9H13ClN4/c1-6-12-13-9(14(6)2)7-3-8(10)5-11-4-7/h3,8,11H,4-5H2,1-2H3
InChIKeyKKSKJYFWVPEMIY-UHFFFAOYSA-N
XLogP0.72
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine (CID 165459920) is 3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine is Cc1nnc(C2=CC(Cl)CNC2)n1C.
What is the InChIKey of 3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is KKSKJYFWVPEMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4/c1-6-12-13-9(14(6)2)7-3-8(10)5-11-4-7/h3,8,11H,4-5H2,1-2H3.
What are the key properties of 3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine?
3-chloro-5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 212.68 g/mol, XLogP of 0.72, 1 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)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 165459920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).