2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole

C24H20ClN5O2S — CID 35499263

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(CSc3n[nH]c(-c4cc(Cl)ccc4OC)n3)nc3ccccc32)cc1
InChIInChI=1S/C24H20ClN5O2S/c1-31-17-10-8-16(9-11-17)30-20-6-4-3-5-19(20)26-22(30)14-33-24-27-23(28-29-24)18-13-15(25)7-12-21(18)32-2/h3-13H,14H2,1-2H3,(H,27,28,29)
InChIKeyOJRODKNJZBFHLZ-UHFFFAOYSA-N
MW477.98 g/mol
LogP5.77
Rot. Bonds7

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole (PubChem CID 35499263) has the molecular formula C24H20ClN5O2S and a molecular weight of 477.98 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
PubChem CID35499263
Molecular FormulaC24H20ClN5O2S
Molecular Weight477.98 g/mol
Exact Mass477.10
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(CSc3n[nH]c(-c4cc(Cl)ccc4OC)n3)nc3ccccc32)cc1
InChIInChI=1S/C24H20ClN5O2S/c1-31-17-10-8-16(9-11-17)30-20-6-4-3-5-19(20)26-22(30)14-33-24-27-23(28-29-24)18-13-15(25)7-12-21(18)32-2/h3-13H,14H2,1-2H3,(H,27,28,29)
InChIKeyOJRODKNJZBFHLZ-UHFFFAOYSA-N
XLogP5.77
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole (CID 35499263) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole is COc1ccc(-n2c(CSc3n[nH]c(-c4cc(Cl)ccc4OC)n3)nc3ccccc32)cc1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole?
The InChIKey is OJRODKNJZBFHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2S/c1-31-17-10-8-16(9-11-17)30-20-6-4-3-5-19(20)26-22(30)14-33-24-27-23(28-29-24)18-13-15(25)7-12-21(18)32-2/h3-13H,14H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole has a molecular weight of 477.98 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole is sourced from PubChem (CID 35499263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).