5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde

C22H22N6O — CID 70694919

IUPAC5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde
SMILESCCCCc1cnc(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22N6O/c1-2-3-6-18-13-23-21(15-29)28(18)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22-24-26-27-25-22/h4-5,7-13,15H,2-3,6,14H2,1H3,(H,24,25,26,27)
InChIKeyNMJRJERMCYKMED-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.93
Rot. Bonds8

About 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde

5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde (PubChem CID 70694919) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde.

Molecular Properties

Compound Name5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde
PubChem CID70694919
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde
SMILESCCCCc1cnc(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22N6O/c1-2-3-6-18-13-23-21(15-29)28(18)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22-24-26-27-25-22/h4-5,7-13,15H,2-3,6,14H2,1H3,(H,24,25,26,27)
InChIKeyNMJRJERMCYKMED-UHFFFAOYSA-N
XLogP3.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde?
The IUPAC name of 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde (CID 70694919) is 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde.
What is the SMILES notation for 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde?
The canonical SMILES for 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde is CCCCc1cnc(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde?
The InChIKey is NMJRJERMCYKMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-2-3-6-18-13-23-21(15-29)28(18)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)22-24-26-27-25-22/h4-5,7-13,15H,2-3,6,14H2,1H3,(H,24,25,26,27).
What are the key properties of 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde?
5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde has a molecular weight of 386.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-2-carbaldehyde is sourced from PubChem (CID 70694919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).