[2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

C29H28ClN5O — CID 167709888

IUPAC[2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(-c3ccccc3)ccc2C2=NN=NC2)cc1
InChIInChI=1S/C29H28ClN5O/c1-2-3-9-28-32-29(30)27(19-36)35(28)18-20-10-12-22(13-11-20)25-16-23(21-7-5-4-6-8-21)14-15-24(25)26-17-31-34-33-26/h4-8,10-16,36H,2-3,9,17-19H2,1H3
InChIKeyXPRPXVIKODXOJJ-UHFFFAOYSA-N
MW498.03 g/mol
LogP6.92
Rot. Bonds9

About [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

[2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol (PubChem CID 167709888) has the molecular formula C29H28ClN5O and a molecular weight of 498.03 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
PubChem CID167709888
Molecular FormulaC29H28ClN5O
Molecular Weight498.03 g/mol
Exact Mass497.20
IUPAC Name[2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(-c3ccccc3)ccc2C2=NN=NC2)cc1
InChIInChI=1S/C29H28ClN5O/c1-2-3-9-28-32-29(30)27(19-36)35(28)18-20-10-12-22(13-11-20)25-16-23(21-7-5-4-6-8-21)14-15-24(25)26-17-31-34-33-26/h4-8,10-16,36H,2-3,9,17-19H2,1H3
InChIKeyXPRPXVIKODXOJJ-UHFFFAOYSA-N
XLogP6.92
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
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
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
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 14989466
[2-butyl-5-chloro-3-[[6-(2H-tetrazol-5-yl)naphthalen-2-yl]methyl]imidazol-4-yl]methanol
CID 15699054
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-butyl-5-chloro-3-[[4-[2-[1-(4-nitrophenyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 19935781
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazol-4-yl]methanol
CID 45039667
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

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?
The IUPAC name of [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol (CID 167709888) is [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol.
What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?
The canonical SMILES for [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(-c3ccccc3)ccc2C2=NN=NC2)cc1.
What is the InChIKey of [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?
The InChIKey is XPRPXVIKODXOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O/c1-2-3-9-28-32-29(30)27(19-36)35(28)18-20-10-12-22(13-11-20)25-16-23(21-7-5-4-6-8-21)14-15-24(25)26-17-31-34-33-26/h4-8,10-16,36H,2-3,9,17-19H2,1H3.
What are the key properties of [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?
[2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol has a molecular weight of 498.03 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-5-chloro-3-[[4-[5-phenyl-2-(4H-triazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 167709888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).