2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole

C28H26N8 — CID 10100625

IUPAC2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole
SMILESCCCCc1nn2cc(-c3ccccc3)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H26N8/c1-2-3-13-26-32-36-19-25(22-9-5-4-6-10-22)29-28(36)35(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-30-33-34-31-27/h4-12,14-17,19H,2-3,13,18H2,1H3,(H,30,31,33,34)
InChIKeyMDSODQNVOKNRNH-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.44
Rot. Bonds8

About 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole

2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole (PubChem CID 10100625) has the molecular formula C28H26N8 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole
PubChem CID10100625
Molecular FormulaC28H26N8
Molecular Weight474.57 g/mol
Exact Mass474.23
IUPAC Name2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole
SMILESCCCCc1nn2cc(-c3ccccc3)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H26N8/c1-2-3-13-26-32-36-19-25(22-9-5-4-6-10-22)29-28(36)35(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-30-33-34-31-27/h4-12,14-17,19H,2-3,13,18H2,1H3,(H,30,31,33,34)
InChIKeyMDSODQNVOKNRNH-UHFFFAOYSA-N
XLogP5.44
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole (CID 10100625) is 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole is CCCCc1nn2cc(-c3ccccc3)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole?
The InChIKey is MDSODQNVOKNRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8/c1-2-3-13-26-32-36-19-25(22-9-5-4-6-10-22)29-28(36)35(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-30-33-34-31-27/h4-12,14-17,19H,2-3,13,18H2,1H3,(H,30,31,33,34).
What are the key properties of 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole?
2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole has a molecular weight of 474.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 10100625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).