4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole

C19H27N3 — CID 59154582

IUPAC4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole
SMILESCC(C)(C)CCCCc1ccc(-n2cc(C3CC3)nn2)cc1
InChIInChI=1S/C19H27N3/c1-19(2,3)13-5-4-6-15-7-11-17(12-8-15)22-14-18(20-21-22)16-9-10-16/h7-8,11-12,14,16H,4-6,9-10,13H2,1-3H3
InChIKeyBJNSXSWUBDGOFJ-UHFFFAOYSA-N
MW297.45 g/mol
LogP4.90
Rot. Bonds6

About 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole

4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole (PubChem CID 59154582) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole.

Molecular Properties

Compound Name4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole
PubChem CID59154582
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole
SMILESCC(C)(C)CCCCc1ccc(-n2cc(C3CC3)nn2)cc1
InChIInChI=1S/C19H27N3/c1-19(2,3)13-5-4-6-15-7-11-17(12-8-15)22-14-18(20-21-22)16-9-10-16/h7-8,11-12,14,16H,4-6,9-10,13H2,1-3H3
InChIKeyBJNSXSWUBDGOFJ-UHFFFAOYSA-N
XLogP4.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole?
The IUPAC name of 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole (CID 59154582) is 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole.
What is the SMILES notation for 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole?
The canonical SMILES for 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole is CC(C)(C)CCCCc1ccc(-n2cc(C3CC3)nn2)cc1.
What is the InChIKey of 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole?
The InChIKey is BJNSXSWUBDGOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3/c1-19(2,3)13-5-4-6-15-7-11-17(12-8-15)22-14-18(20-21-22)16-9-10-16/h7-8,11-12,14,16H,4-6,9-10,13H2,1-3H3.
What are the key properties of 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole?
4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole has a molecular weight of 297.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-[4-(5,5-dimethylhexyl)phenyl]triazole is sourced from PubChem (CID 59154582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).