4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole

C27H33N5 — CID 166536449

IUPAC4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole
SMILESCC(C)c1ccc(-n2cnc(C(C)CCc3cccc(-n4cc(C(C)C)nn4)c3)c2)cc1
InChIInChI=1S/C27H33N5/c1-19(2)23-11-13-24(14-12-23)31-16-27(28-18-31)21(5)9-10-22-7-6-8-25(15-22)32-17-26(20(3)4)29-30-32/h6-8,11-21H,9-10H2,1-5H3
InChIKeyCTCCLLOVIKRPMC-UHFFFAOYSA-N
MW427.60 g/mol
LogP6.44
Rot. Bonds8

About 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole

4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole (PubChem CID 166536449) has the molecular formula C27H33N5 and a molecular weight of 427.60 g/mol. Its IUPAC name is 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole.

Molecular Properties

Compound Name4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole
PubChem CID166536449
Molecular FormulaC27H33N5
Molecular Weight427.60 g/mol
Exact Mass427.27
IUPAC Name4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole
SMILESCC(C)c1ccc(-n2cnc(C(C)CCc3cccc(-n4cc(C(C)C)nn4)c3)c2)cc1
InChIInChI=1S/C27H33N5/c1-19(2)23-11-13-24(14-12-23)31-16-27(28-18-31)21(5)9-10-22-7-6-8-25(15-22)32-17-26(20(3)4)29-30-32/h6-8,11-21H,9-10H2,1-5H3
InChIKeyCTCCLLOVIKRPMC-UHFFFAOYSA-N
XLogP6.44
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole?
The IUPAC name of 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole (CID 166536449) is 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole.
What is the SMILES notation for 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole?
The canonical SMILES for 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole is CC(C)c1ccc(-n2cnc(C(C)CCc3cccc(-n4cc(C(C)C)nn4)c3)c2)cc1.
What is the InChIKey of 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole?
The InChIKey is CTCCLLOVIKRPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5/c1-19(2)23-11-13-24(14-12-23)31-16-27(28-18-31)21(5)9-10-22-7-6-8-25(15-22)32-17-26(20(3)4)29-30-32/h6-8,11-21H,9-10H2,1-5H3.
What are the key properties of 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole?
4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole has a molecular weight of 427.60 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-[3-[3-[1-(4-propan-2-ylphenyl)imidazol-4-yl]butyl]phenyl]triazole is sourced from PubChem (CID 166536449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).