1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole

C23H20ClN5OS — CID 46548803

IUPAC1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCc1occc1-c1nnc(SCc2nc3cc(Cl)ccc3n2Cc2ccccc2)n1C
InChIInChI=1S/C23H20ClN5OS/c1-15-18(10-11-30-15)22-26-27-23(28(22)2)31-14-21-25-19-12-17(24)8-9-20(19)29(21)13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3
InChIKeyBQJHXGNSZRQMOD-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.73
Rot. Bonds6

About 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole

1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (PubChem CID 46548803) has the molecular formula C23H20ClN5OS and a molecular weight of 449.97 g/mol. Its IUPAC name is 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
PubChem CID46548803
Molecular FormulaC23H20ClN5OS
Molecular Weight449.97 g/mol
Exact Mass449.11
IUPAC Name1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCc1occc1-c1nnc(SCc2nc3cc(Cl)ccc3n2Cc2ccccc2)n1C
InChIInChI=1S/C23H20ClN5OS/c1-15-18(10-11-30-15)22-26-27-23(28(22)2)31-14-21-25-19-12-17(24)8-9-20(19)29(21)13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3
InChIKeyBQJHXGNSZRQMOD-UHFFFAOYSA-N
XLogP5.73
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole with MolForge

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Related Compounds

5-chloro-1-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 87018548
1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 24675307
1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 36584808
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 35499087
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 55540155
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
CID 47094257
1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773107
N-(4-chloro-2-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817835
4-benzyl-3-(2-chloroprop-2-enylsulfanyl)-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 112785708
4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45306923
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2650682
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The IUPAC name of 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (CID 46548803) is 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is Cc1occc1-c1nnc(SCc2nc3cc(Cl)ccc3n2Cc2ccccc2)n1C.
What is the InChIKey of 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The InChIKey is BQJHXGNSZRQMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS/c1-15-18(10-11-30-15)22-26-27-23(28(22)2)31-14-21-25-19-12-17(24)8-9-20(19)29(21)13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole has a molecular weight of 449.97 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is sourced from PubChem (CID 46548803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).