5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole

C20H20N4S — CID 135804609

IUPAC5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESCc1cc2nc(-c3cc(SCCc4ccccc4)n[nH]3)[nH]c2cc1C
InChIInChI=1S/C20H20N4S/c1-13-10-16-17(11-14(13)2)22-20(21-16)18-12-19(24-23-18)25-9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFALQLFYVTSYTAT-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.90
Rot. Bonds5

About 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole

5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole (PubChem CID 135804609) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole
PubChem CID135804609
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESCc1cc2nc(-c3cc(SCCc4ccccc4)n[nH]3)[nH]c2cc1C
InChIInChI=1S/C20H20N4S/c1-13-10-16-17(11-14(13)2)22-20(21-16)18-12-19(24-23-18)25-9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyFALQLFYVTSYTAT-UHFFFAOYSA-N
XLogP4.90
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate
CID 139062819
5,6-dimethyl-2-[4-(3-phenylpropoxy)phenyl]-1H-benzimidazole
CID 110535345
N-[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 135750786
2-(3-methoxy-4-phenylmethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535216
5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole
CID 79217109
3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
CID 46390383
5,6-dimethyl-2-[4-(1,2,2-triphenylethenyl)phenyl]-1H-benzimidazole
CID 139202619
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine
CID 172857001
2-(4-bromo-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 63399315
2-(2,3-dichlorophenyl)-N-[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]acetamide
CID 135750659
5,6-dichloro-2-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1H-benzimidazole
CID 136929756
4-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 14641349

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole?
The IUPAC name of 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole (CID 135804609) is 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole is Cc1cc2nc(-c3cc(SCCc4ccccc4)n[nH]3)[nH]c2cc1C.
What is the InChIKey of 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole?
The InChIKey is FALQLFYVTSYTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-13-10-16-17(11-14(13)2)22-20(21-16)18-12-19(24-23-18)25-9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole?
5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole has a molecular weight of 348.48 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[3-(2-phenylethylsulfanyl)-1H-pyrazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 135804609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).