3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine

C10H15ClN4 — CID 165452371

IUPAC3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)n1nncc1C1=CC(Cl)CNC1
InChIInChI=1S/C10H15ClN4/c1-7(2)15-10(6-13-14-15)8-3-9(11)5-12-4-8/h3,6-7,9,12H,4-5H2,1-2H3
InChIKeyAGIHEPYWSRPOMG-UHFFFAOYSA-N
MW226.71 g/mol
LogP1.45
Rot. Bonds2

About 3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine

3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 165452371) has the molecular formula C10H15ClN4 and a molecular weight of 226.71 g/mol. Its IUPAC name is 3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine
PubChem CID165452371
Molecular FormulaC10H15ClN4
Molecular Weight226.71 g/mol
Exact Mass226.10
IUPAC Name3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)n1nncc1C1=CC(Cl)CNC1
InChIInChI=1S/C10H15ClN4/c1-7(2)15-10(6-13-14-15)8-3-9(11)5-12-4-8/h3,6-7,9,12H,4-5H2,1-2H3
InChIKeyAGIHEPYWSRPOMG-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine (CID 165452371) is 3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine is CC(C)n1nncc1C1=CC(Cl)CNC1.
What is the InChIKey of 3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is AGIHEPYWSRPOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4/c1-7(2)15-10(6-13-14-15)8-3-9(11)5-12-4-8/h3,6-7,9,12H,4-5H2,1-2H3.
What are the key properties of 3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine?
3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 226.71 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-propan-2-yltriazol-4-yl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 165452371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).