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

C17H17N5S — CID 5272015

IUPAC1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole
SMILESCSCCn1c(Cn2nnc3ccccc32)nc2ccccc21
InChIInChI=1S/C17H17N5S/c1-23-11-10-21-15-8-4-2-6-13(15)18-17(21)12-22-16-9-5-3-7-14(16)19-20-22/h2-9H,10-12H2,1H3
InChIKeyQDSUTFQETNYJMN-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.19
Rot. Bonds5

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

1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole (PubChem CID 5272015) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole
PubChem CID5272015
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole
SMILESCSCCn1c(Cn2nnc3ccccc32)nc2ccccc21
InChIInChI=1S/C17H17N5S/c1-23-11-10-21-15-8-4-2-6-13(15)18-17(21)12-22-16-9-5-3-7-14(16)19-20-22/h2-9H,10-12H2,1H3
InChIKeyQDSUTFQETNYJMN-UHFFFAOYSA-N
XLogP3.19
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole?
The IUPAC name of 1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole (CID 5272015) is 1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole.
What is the SMILES notation for 1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole?
The canonical SMILES for 1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole is CSCCn1c(Cn2nnc3ccccc32)nc2ccccc21.
What is the InChIKey of 1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole?
The InChIKey is QDSUTFQETNYJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c1-23-11-10-21-15-8-4-2-6-13(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-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole?
1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole has a molecular weight of 323.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole is sourced from PubChem (CID 5272015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).