5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole

C29H30N6 — CID 142650496

IUPAC5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole
SMILESCCCCCCC(c1nn[nH]n1)n1c(-c2ccccc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H30N6/c1-2-3-4-14-21-25(28-31-33-34-32-28)35-27(23-17-10-6-11-18-23)26(22-15-8-5-9-16-22)30-29(35)24-19-12-7-13-20-24/h5-13,15-20,25H,2-4,14,21H2,1H3,(H,31,32,33,34)
InChIKeyZRZQHZCCFFGQIU-UHFFFAOYSA-N
MW462.60 g/mol
LogP6.96
Rot. Bonds10

About 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole

5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole (PubChem CID 142650496) has the molecular formula C29H30N6 and a molecular weight of 462.60 g/mol. Its IUPAC name is 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole
PubChem CID142650496
Molecular FormulaC29H30N6
Molecular Weight462.60 g/mol
Exact Mass462.25
IUPAC Name5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole
SMILESCCCCCCC(c1nn[nH]n1)n1c(-c2ccccc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H30N6/c1-2-3-4-14-21-25(28-31-33-34-32-28)35-27(23-17-10-6-11-18-23)26(22-15-8-5-9-16-22)30-29(35)24-19-12-7-13-20-24/h5-13,15-20,25H,2-4,14,21H2,1H3,(H,31,32,33,34)
InChIKeyZRZQHZCCFFGQIU-UHFFFAOYSA-N
XLogP6.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(2,4,5-triphenylimidazol-1-yl)hexyl]-2H-tetrazole
CID 142650495
dihydroxy(oxo)phosphanium;1-heptyl-2,4,5-triphenylimidazole
CID 70277555
5-(4-butyl-2,5-diphenylimidazol-1-yl)-2H-tetrazole
CID 67848996
6-[1-(2-phenylimidazol-1-yl)heptyl]-1,3,5-triazine-2,4-diamine
CID 175354559
5-[1-(4-phenylphenoxy)ethyl]-2H-tetrazole
CID 123240955
1-[(2S)-1-chloro-3-phenylpropan-2-yl]-2,4,5-triphenylimidazole
CID 123275612
5-(1-benzylsulfanylethyl)-2H-tetrazole
CID 174272780
1-methyl-2-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]-4,5-diphenylimidazole
CID 102256803
N-[1-(2H-tetrazol-5-yl)ethyl]dodecan-1-amine
CID 71211357
1,1'-biphenyl;hexadecane
CID 173308514
1-heptan-2-yl-2,5-dimethylpyrrole
CID 63404385
5-[(1S)-1-[5-(4,5-dimethylfuran-2-yl)-4-phenylimidazol-1-yl]ethyl]-2H-tetrazole
CID 95199657

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole?
The IUPAC name of 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole (CID 142650496) is 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole.
What is the SMILES notation for 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole?
The canonical SMILES for 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole is CCCCCCC(c1nn[nH]n1)n1c(-c2ccccc2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole?
The InChIKey is ZRZQHZCCFFGQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6/c1-2-3-4-14-21-25(28-31-33-34-32-28)35-27(23-17-10-6-11-18-23)26(22-15-8-5-9-16-22)30-29(35)24-19-12-7-13-20-24/h5-13,15-20,25H,2-4,14,21H2,1H3,(H,31,32,33,34).
What are the key properties of 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole?
5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole has a molecular weight of 462.60 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4,5-triphenylimidazol-1-yl)heptyl]-2H-tetrazole is sourced from PubChem (CID 142650496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).