[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone

C14H12ClN5OS — CID 50895919

IUPAC[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nnc2sc(-c3ccccc3Cl)nn12)N1CCCC1
InChIInChI=1S/C14H12ClN5OS/c15-10-6-2-1-5-9(10)12-18-20-11(16-17-14(20)22-12)13(21)19-7-3-4-8-19/h1-2,5-6H,3-4,7-8H2
InChIKeyPPBVICSWQKTHPB-UHFFFAOYSA-N
MW333.80 g/mol
LogP2.74
Rot. Bonds2

About [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone

[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 50895919) has the molecular formula C14H12ClN5OS and a molecular weight of 333.80 g/mol. Its IUPAC name is [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID50895919
Molecular FormulaC14H12ClN5OS
Molecular Weight333.80 g/mol
Exact Mass333.05
IUPAC Name[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nnc2sc(-c3ccccc3Cl)nn12)N1CCCC1
InChIInChI=1S/C14H12ClN5OS/c15-10-6-2-1-5-9(10)12-18-20-11(16-17-14(20)22-12)13(21)19-7-3-4-8-19/h1-2,5-6H,3-4,7-8H2
InChIKeyPPBVICSWQKTHPB-UHFFFAOYSA-N
XLogP2.74
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone (CID 50895919) is [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1nnc2sc(-c3ccccc3Cl)nn12)N1CCCC1.
What is the InChIKey of [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PPBVICSWQKTHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5OS/c15-10-6-2-1-5-9(10)12-18-20-11(16-17-14(20)22-12)13(21)19-7-3-4-8-19/h1-2,5-6H,3-4,7-8H2.
What are the key properties of [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone?
[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 333.80 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50895919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).