1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one

C21H16N6OS — CID 155805150

IUPAC1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one
SMILESO=C(CCc1nnc2sc(/C=C\c3ccccc3)nn12)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H16N6OS/c28-17(20-22-15-8-4-5-9-16(15)23-20)11-12-18-24-25-21-27(18)26-19(29-21)13-10-14-6-2-1-3-7-14/h1-10,13H,11-12H2,(H,22,23)/b13-10-
InChIKeyXTVZHSCGCYQRLB-RAXLEYEMSA-N
MW400.47 g/mol
LogP4.05
Rot. Bonds6

About 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one

1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one (PubChem CID 155805150) has the molecular formula C21H16N6OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one
PubChem CID155805150
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one
SMILESO=C(CCc1nnc2sc(/C=C\c3ccccc3)nn12)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H16N6OS/c28-17(20-22-15-8-4-5-9-16(15)23-20)11-12-18-24-25-21-27(18)26-19(29-21)13-10-14-6-2-1-3-7-14/h1-10,13H,11-12H2,(H,22,23)/b13-10-
InChIKeyXTVZHSCGCYQRLB-RAXLEYEMSA-N
XLogP4.05
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one (CID 155805150) is 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one is O=C(CCc1nnc2sc(/C=C\c3ccccc3)nn12)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one?
The InChIKey is XTVZHSCGCYQRLB-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H16N6OS/c28-17(20-22-15-8-4-5-9-16(15)23-20)11-12-18-24-25-21-27(18)26-19(29-21)13-10-14-6-2-1-3-7-14/h1-10,13H,11-12H2,(H,22,23)/b13-10-.
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one?
1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one has a molecular weight of 400.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-[6-[(Z)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one is sourced from PubChem (CID 155805150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).