1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane

C31H35ClN6O — CID 160540081

IUPAC1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane
SMILESCC.CCCCc1nc(Cl)c(OC)n1Cc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C29H29ClN6O.C2H6/c1-3-4-14-26-31-27(30)29(37-2)35(26)19-22-15-17-23(18-16-22)24-12-8-9-13-25(24)28-32-33-34-36(28)20-21-10-6-5-7-11-21;1-2/h5-13,15-18H,3-4,14,19-20H2,1-2H3;1-2H3
InChIKeyQWQZPNVCKXWJBF-UHFFFAOYSA-N
MW543.12 g/mol
LogP7.33
Rot. Bonds10

About 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane

1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane (PubChem CID 160540081) has the molecular formula C31H35ClN6O and a molecular weight of 543.12 g/mol. Its IUPAC name is 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane.

Molecular Properties

Compound Name1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane
PubChem CID160540081
Molecular FormulaC31H35ClN6O
Molecular Weight543.12 g/mol
Exact Mass542.26
IUPAC Name1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane
SMILESCC.CCCCc1nc(Cl)c(OC)n1Cc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1
InChIInChI=1S/C29H29ClN6O.C2H6/c1-3-4-14-26-31-27(30)29(37-2)35(26)19-22-15-17-23(18-16-22)24-12-8-9-13-25(24)28-32-33-34-36(28)20-21-10-6-5-7-11-21;1-2/h5-13,15-18H,3-4,14,19-20H2,1-2H3;1-2H3
InChIKeyQWQZPNVCKXWJBF-UHFFFAOYSA-N
XLogP7.33
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.12
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111
2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67909979
methyl 2-butyl-3-[[4-[2-[1-(methoxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-4-oxoquinazoline-5-carboxylate
CID 19087817
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
5-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]tetrazole
CID 23019982
dipotassium bis([2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol)
CID 141081741
potassium [2-butyl-5-chloro-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 11751549
(2S,3S,4S,5R,6R)-6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749842
6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 75409970
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 88626151
2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-methoxymethyl]benzoic acid
CID 54171726

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane?
The IUPAC name of 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane (CID 160540081) is 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane.
What is the SMILES notation for 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane?
The canonical SMILES for 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane is CC.CCCCc1nc(Cl)c(OC)n1Cc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane?
The InChIKey is QWQZPNVCKXWJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O.C2H6/c1-3-4-14-26-31-27(30)29(37-2)35(26)19-22-15-17-23(18-16-22)24-12-8-9-13-25(24)28-32-33-34-36(28)20-21-10-6-5-7-11-21;1-2/h5-13,15-18H,3-4,14,19-20H2,1-2H3;1-2H3.
What are the key properties of 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane?
1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane has a molecular weight of 543.12 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane is sourced from PubChem (CID 160540081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).