4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole

C30H31N5O — CID 10863737

IUPAC4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCn1ccnc1
InChIInChI=1S/C30H31N5O/c1-24-32-33-30(27-17-15-26(16-18-27)25-11-5-4-6-12-25)35(24)28-13-7-8-14-29(28)36-22-10-3-2-9-20-34-21-19-31-23-34/h4-8,11-19,21,23H,2-3,9-10,20,22H2,1H3
InChIKeyFMBAOXRBFLKKIH-UHFFFAOYSA-N
MW477.61 g/mol
LogP6.75
Rot. Bonds11

About 4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole

4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 10863737) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID10863737
Molecular FormulaC30H31N5O
Molecular Weight477.61 g/mol
Exact Mass477.25
IUPAC Name4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCn1ccnc1
InChIInChI=1S/C30H31N5O/c1-24-32-33-30(27-17-15-26(16-18-27)25-11-5-4-6-12-25)35(24)28-13-7-8-14-29(28)36-22-10-3-2-9-20-34-21-19-31-23-34/h4-8,11-19,21,23H,2-3,9-10,20,22H2,1H3
InChIKeyFMBAOXRBFLKKIH-UHFFFAOYSA-N
XLogP6.75
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole (CID 10863737) is 4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCn1ccnc1.
What is the InChIKey of 4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is FMBAOXRBFLKKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c1-24-32-33-30(27-17-15-26(16-18-27)25-11-5-4-6-12-25)35(24)28-13-7-8-14-29(28)36-22-10-3-2-9-20-34-21-19-31-23-34/h4-8,11-19,21,23H,2-3,9-10,20,22H2,1H3.
What are the key properties of 4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 477.61 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-imidazol-1-ylhexoxy)phenyl]-3-methyl-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 10863737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).