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

C10H15ClN4 — CID 165459842

IUPAC3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
SMILESCCn1ncnc1CC1=CC(Cl)CNC1
InChIInChI=1S/C10H15ClN4/c1-2-15-10(13-7-14-15)4-8-3-9(11)6-12-5-8/h3,7,9,12H,2,4-6H2,1H3
InChIKeyXNJCTZCPFUAWEK-UHFFFAOYSA-N
MW226.71 g/mol
LogP0.98
Rot. Bonds3

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

3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine (PubChem CID 165459842) has the molecular formula C10H15ClN4 and a molecular weight of 226.71 g/mol. Its IUPAC name is 3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
PubChem CID165459842
Molecular FormulaC10H15ClN4
Molecular Weight226.71 g/mol
Exact Mass226.10
IUPAC Name3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
SMILESCCn1ncnc1CC1=CC(Cl)CNC1
InChIInChI=1S/C10H15ClN4/c1-2-15-10(13-7-14-15)4-8-3-9(11)6-12-5-8/h3,7,9,12H,2,4-6H2,1H3
InChIKeyXNJCTZCPFUAWEK-UHFFFAOYSA-N
XLogP0.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 50.98
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-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine (CID 165459842) is 3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine is CCn1ncnc1CC1=CC(Cl)CNC1.
What is the InChIKey of 3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is XNJCTZCPFUAWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4/c1-2-15-10(13-7-14-15)4-8-3-9(11)6-12-5-8/h3,7,9,12H,2,4-6H2,1H3.
What are the key properties of 3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine?
3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 226.71 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 165459842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).