3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H12Cl2N6OS — CID 3159443

IUPAC3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)c(Cl)c1
InChIInChI=1S/C18H12Cl2N6OS/c19-11-5-6-15(12(20)7-11)27-9-17-24-26-16(22-23-18(26)28-17)8-25-10-21-13-3-1-2-4-14(13)25/h1-7,10H,8-9H2
InChIKeyJYXDKVKLEHJIAW-UHFFFAOYSA-N
MW431.31 g/mol
LogP4.47
Rot. Bonds5

About 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3159443) has the molecular formula C18H12Cl2N6OS and a molecular weight of 431.31 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3159443
Molecular FormulaC18H12Cl2N6OS
Molecular Weight431.31 g/mol
Exact Mass430.02
IUPAC Name3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)c(Cl)c1
InChIInChI=1S/C18H12Cl2N6OS/c19-11-5-6-15(12(20)7-11)27-9-17-24-26-16(22-23-18(26)28-17)8-25-10-21-13-3-1-2-4-14(13)25/h1-7,10H,8-9H2
InChIKeyJYXDKVKLEHJIAW-UHFFFAOYSA-N
XLogP4.47
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3159443) is 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)c(Cl)c1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JYXDKVKLEHJIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N6OS/c19-11-5-6-15(12(20)7-11)27-9-17-24-26-16(22-23-18(26)28-17)8-25-10-21-13-3-1-2-4-14(13)25/h1-7,10H,8-9H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 431.31 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-6-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3159443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).