5-bromo-1-hexyl-4-propan-2-yltriazole

C11H20BrN3 — CID 69387210

IUPAC5-bromo-1-hexyl-4-propan-2-yltriazole
SMILESCCCCCCn1nnc(C(C)C)c1Br
InChIInChI=1S/C11H20BrN3/c1-4-5-6-7-8-15-11(12)10(9(2)3)13-14-15/h9H,4-8H2,1-3H3
InChIKeyPAVJIZNOZYKEFB-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.74
Rot. Bonds6

About 5-bromo-1-hexyl-4-propan-2-yltriazole

5-bromo-1-hexyl-4-propan-2-yltriazole (PubChem CID 69387210) has the molecular formula C11H20BrN3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 5-bromo-1-hexyl-4-propan-2-yltriazole.

Molecular Properties

Compound Name5-bromo-1-hexyl-4-propan-2-yltriazole
PubChem CID69387210
Molecular FormulaC11H20BrN3
Molecular Weight274.21 g/mol
Exact Mass273.08
IUPAC Name5-bromo-1-hexyl-4-propan-2-yltriazole
SMILESCCCCCCn1nnc(C(C)C)c1Br
InChIInChI=1S/C11H20BrN3/c1-4-5-6-7-8-15-11(12)10(9(2)3)13-14-15/h9H,4-8H2,1-3H3
InChIKeyPAVJIZNOZYKEFB-UHFFFAOYSA-N
XLogP3.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-hexyl-4-propan-2-yltriazole
CID 69382422
5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
1-butyl-4-propan-2-yl-5-propyltriazole
CID 69385473
1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
CID 82208006
1-butyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382054
3-butyl-5-propan-2-yltriazole-4-carbonitrile
CID 69384076
4-bromo-1-hexyl-5-propyltriazole
CID 69388967
5-bromo-1-methyl-4-propan-2-yltriazole
CID 69384327
1-pentyl-5-propan-2-yltetrazole
CID 69031680
5-methyl-1-octyltetrazole
CID 20685309
5-fluoro-1-hexyl-4-methyltriazole
CID 69387798
5-methyl-1-pentyltetrazole
CID 67274114

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-hexyl-4-propan-2-yltriazole?
The IUPAC name of 5-bromo-1-hexyl-4-propan-2-yltriazole (CID 69387210) is 5-bromo-1-hexyl-4-propan-2-yltriazole.
What is the SMILES notation for 5-bromo-1-hexyl-4-propan-2-yltriazole?
The canonical SMILES for 5-bromo-1-hexyl-4-propan-2-yltriazole is CCCCCCn1nnc(C(C)C)c1Br.
What is the InChIKey of 5-bromo-1-hexyl-4-propan-2-yltriazole?
The InChIKey is PAVJIZNOZYKEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3/c1-4-5-6-7-8-15-11(12)10(9(2)3)13-14-15/h9H,4-8H2,1-3H3.
What are the key properties of 5-bromo-1-hexyl-4-propan-2-yltriazole?
5-bromo-1-hexyl-4-propan-2-yltriazole has a molecular weight of 274.21 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-hexyl-4-propan-2-yltriazole is sourced from PubChem (CID 69387210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).