5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine

C10H12BrN5 — CID 69135037

IUPAC5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine
SMILESBrc1cnc(CCCCn2ccnn2)nc1
InChIInChI=1S/C10H12BrN5/c11-9-7-12-10(13-8-9)3-1-2-5-16-6-4-14-15-16/h4,6-8H,1-3,5H2
InChIKeyCNKFUINCVKKINC-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.85
Rot. Bonds5

About 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine

5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine (PubChem CID 69135037) has the molecular formula C10H12BrN5 and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine
PubChem CID69135037
Molecular FormulaC10H12BrN5
Molecular Weight282.14 g/mol
Exact Mass281.03
IUPAC Name5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine
SMILESBrc1cnc(CCCCn2ccnn2)nc1
InChIInChI=1S/C10H12BrN5/c11-9-7-12-10(13-8-9)3-1-2-5-16-6-4-14-15-16/h4,6-8H,1-3,5H2
InChIKeyCNKFUINCVKKINC-UHFFFAOYSA-N
XLogP1.85
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine 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-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine?
The IUPAC name of 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine (CID 69135037) is 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine.
What is the SMILES notation for 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine?
The canonical SMILES for 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine is Brc1cnc(CCCCn2ccnn2)nc1.
What is the InChIKey of 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine?
The InChIKey is CNKFUINCVKKINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5/c11-9-7-12-10(13-8-9)3-1-2-5-16-6-4-14-15-16/h4,6-8H,1-3,5H2.
What are the key properties of 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine?
5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine has a molecular weight of 282.14 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(triazol-1-yl)butyl]pyrimidine is sourced from PubChem (CID 69135037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).