1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole

C17H17N5OS — CID 5272016

IUPAC1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole
SMILESCS(=O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21
InChIInChI=1S/C17H17N5OS/c1-24(23)11-10-21-15-8-4-2-6-13(15)18-17(21)12-22-16-9-5-3-7-14(16)19-20-22/h2-9H,10-12H2,1H3
InChIKeyRKLGYXKJAPAMOF-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.21
Rot. Bonds5

About 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole

1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole (PubChem CID 5272016) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole
PubChem CID5272016
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole
SMILESCS(=O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21
InChIInChI=1S/C17H17N5OS/c1-24(23)11-10-21-15-8-4-2-6-13(15)18-17(21)12-22-16-9-5-3-7-14(16)19-20-22/h2-9H,10-12H2,1H3
InChIKeyRKLGYXKJAPAMOF-UHFFFAOYSA-N
XLogP2.21
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ST50165328
CID 333947
1-[2-(1H-Benzimidazol-2-yl)ethyl]-1H-1,2,3-benzotriazole
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ethyl 2-{[5-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
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N-ethyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 6456939
N-methyl-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}aniline hydrochloride
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1-methyl-2-{[(1-methyl-1H-benzimidazol-2-yl)methyl]sulfanyl}-1H-benzimidazole
CID 589534
1-methyl-2-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}-1H-benzimidazole
CID 711808
1-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-2-amine
CID 715184
1-Benzyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzimidazole
CID 1105872
2-propylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 5308283
1-(1H-benzimidazol-2-ylmethyl)benzotriazole
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2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]-N,N-dimethyl-ethanamine
CID 5271993

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole?
The IUPAC name of 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole (CID 5272016) is 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole.
What is the SMILES notation for 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole?
The canonical SMILES for 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole is CS(=O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21.
What is the InChIKey of 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole?
The InChIKey is RKLGYXKJAPAMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-24(23)11-10-21-15-8-4-2-6-13(15)18-17(21)12-22-16-9-5-3-7-14(16)19-20-22/h2-9H,10-12H2,1H3.
What are the key properties of 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole?
1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole has a molecular weight of 339.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole is sourced from PubChem (CID 5272016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).