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

C19H14ClN7OS — CID 71655189

IUPAC1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one
SMILESO=C(CCc1nnc2sc(Nc3ccc(Cl)cc3)nn12)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H14ClN7OS/c20-11-5-7-12(8-6-11)21-18-26-27-16(24-25-19(27)29-18)10-9-15(28)17-22-13-3-1-2-4-14(13)23-17/h1-8H,9-10H2,(H,21,26)(H,22,23)
InChIKeyWLIHPPCULVLCHG-UHFFFAOYSA-N
MW423.89 g/mol
LogP4.27
Rot. Bonds6

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

1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one (PubChem CID 71655189) has the molecular formula C19H14ClN7OS and a molecular weight of 423.89 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[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-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one
PubChem CID71655189
Molecular FormulaC19H14ClN7OS
Molecular Weight423.89 g/mol
Exact Mass423.07
IUPAC Name1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one
SMILESO=C(CCc1nnc2sc(Nc3ccc(Cl)cc3)nn12)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H14ClN7OS/c20-11-5-7-12(8-6-11)21-18-26-27-16(24-25-19(27)29-18)10-9-15(28)17-22-13-3-1-2-4-14(13)23-17/h1-8H,9-10H2,(H,21,26)(H,22,23)
InChIKeyWLIHPPCULVLCHG-UHFFFAOYSA-N
XLogP4.27
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[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-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one (CID 71655189) is 1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[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-(4-chloroanilino)-[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-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one is O=C(CCc1nnc2sc(Nc3ccc(Cl)cc3)nn12)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one?
The InChIKey is WLIHPPCULVLCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7OS/c20-11-5-7-12(8-6-11)21-18-26-27-16(24-25-19(27)29-18)10-9-15(28)17-22-13-3-1-2-4-14(13)23-17/h1-8H,9-10H2,(H,21,26)(H,22,23).
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one?
1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one has a molecular weight of 423.89 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propan-1-one is sourced from PubChem (CID 71655189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).