5-(1-hexyltriazol-4-yl)-2-methylpyrimidine

C13H19N5 — CID 167175094

IUPAC5-(1-hexyltriazol-4-yl)-2-methylpyrimidine
SMILESCCCCCCn1cc(-c2cnc(C)nc2)nn1
InChIInChI=1S/C13H19N5/c1-3-4-5-6-7-18-10-13(16-17-18)12-8-14-11(2)15-9-12/h8-10H,3-7H2,1-2H3
InChIKeyRMRLQAYADHTEGH-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.62
Rot. Bonds6

About 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine

5-(1-hexyltriazol-4-yl)-2-methylpyrimidine (PubChem CID 167175094) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine.

Molecular Properties

Compound Name5-(1-hexyltriazol-4-yl)-2-methylpyrimidine
PubChem CID167175094
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name5-(1-hexyltriazol-4-yl)-2-methylpyrimidine
SMILESCCCCCCn1cc(-c2cnc(C)nc2)nn1
InChIInChI=1S/C13H19N5/c1-3-4-5-6-7-18-10-13(16-17-18)12-8-14-11(2)15-9-12/h8-10H,3-7H2,1-2H3
InChIKeyRMRLQAYADHTEGH-UHFFFAOYSA-N
XLogP2.62
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine?
The IUPAC name of 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine (CID 167175094) is 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine.
What is the SMILES notation for 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine?
The canonical SMILES for 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine is CCCCCCn1cc(-c2cnc(C)nc2)nn1.
What is the InChIKey of 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine?
The InChIKey is RMRLQAYADHTEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-3-4-5-6-7-18-10-13(16-17-18)12-8-14-11(2)15-9-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine?
5-(1-hexyltriazol-4-yl)-2-methylpyrimidine has a molecular weight of 245.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hexyltriazol-4-yl)-2-methylpyrimidine is sourced from PubChem (CID 167175094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).