5-(1-hexyltriazol-4-yl)pyrimidine

C12H17N5 — CID 167175172

IUPAC5-(1-hexyltriazol-4-yl)pyrimidine
SMILESCCCCCCn1cc(-c2cncnc2)nn1
InChIInChI=1S/C12H17N5/c1-2-3-4-5-6-17-9-12(15-16-17)11-7-13-10-14-8-11/h7-10H,2-6H2,1H3
InChIKeyHFTASHOWRWIACN-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.32
Rot. Bonds6

About 5-(1-hexyltriazol-4-yl)pyrimidine

5-(1-hexyltriazol-4-yl)pyrimidine (PubChem CID 167175172) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-(1-hexyltriazol-4-yl)pyrimidine.

Molecular Properties

Compound Name5-(1-hexyltriazol-4-yl)pyrimidine
PubChem CID167175172
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name5-(1-hexyltriazol-4-yl)pyrimidine
SMILESCCCCCCn1cc(-c2cncnc2)nn1
InChIInChI=1S/C12H17N5/c1-2-3-4-5-6-17-9-12(15-16-17)11-7-13-10-14-8-11/h7-10H,2-6H2,1H3
InChIKeyHFTASHOWRWIACN-UHFFFAOYSA-N
XLogP2.32
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hexyltriazol-4-yl)pyrimidine?
The IUPAC name of 5-(1-hexyltriazol-4-yl)pyrimidine (CID 167175172) is 5-(1-hexyltriazol-4-yl)pyrimidine.
What is the SMILES notation for 5-(1-hexyltriazol-4-yl)pyrimidine?
The canonical SMILES for 5-(1-hexyltriazol-4-yl)pyrimidine is CCCCCCn1cc(-c2cncnc2)nn1.
What is the InChIKey of 5-(1-hexyltriazol-4-yl)pyrimidine?
The InChIKey is HFTASHOWRWIACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-2-3-4-5-6-17-9-12(15-16-17)11-7-13-10-14-8-11/h7-10H,2-6H2,1H3.
What are the key properties of 5-(1-hexyltriazol-4-yl)pyrimidine?
5-(1-hexyltriazol-4-yl)pyrimidine has a molecular weight of 231.30 g/mol, XLogP of 2.32, 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)pyrimidine is sourced from PubChem (CID 167175172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).