2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde

C35H31ClN6O — CID 10438327

IUPAC2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C35H31ClN6O/c1-2-3-19-32-37-33(36)31(25-43)41(32)24-26-20-22-27(23-21-26)34-38-40-42(39-34)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,20-23,25H,2-3,19,24H2,1H3
InChIKeyRKJNWBOJBVSGOG-UHFFFAOYSA-N
MW587.13 g/mol
LogP7.23
Rot. Bonds11

About 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde

2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde (PubChem CID 10438327) has the molecular formula C35H31ClN6O and a molecular weight of 587.13 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde
PubChem CID10438327
Molecular FormulaC35H31ClN6O
Molecular Weight587.13 g/mol
Exact Mass586.22
IUPAC Name2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C35H31ClN6O/c1-2-3-19-32-37-33(36)31(25-43)41(32)24-26-20-22-27(23-21-26)34-38-40-42(39-34)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,20-23,25H,2-3,19,24H2,1H3
InChIKeyRKJNWBOJBVSGOG-UHFFFAOYSA-N
XLogP7.23
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.13
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde 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

2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
2-butyl-5-chloro-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]imidazole-4-carbaldehyde
CID 87588272
(E)-3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoate
CID 19094431
4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 67921412
[4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate
CID 143266904
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole
CID 10054317
3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide
CID 57409568
ethyl (2E)-2-[[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylidene]-4-methylpentanoate
CID 67878385
[4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate
CID 143266639
2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 19106917
methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
CID 67878760

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde (CID 10438327) is 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde is CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde?
The InChIKey is RKJNWBOJBVSGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN6O/c1-2-3-19-32-37-33(36)31(25-43)41(32)24-26-20-22-27(23-21-26)34-38-40-42(39-34)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,20-23,25H,2-3,19,24H2,1H3.
What are the key properties of 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde?
2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde has a molecular weight of 587.13 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-[[4-(2-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 10438327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).