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

C15H15ClN6OS — CID 50896191

IUPAC[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nnc3sc(-c4ccccc4Cl)nn23)CC1
InChIInChI=1S/C15H15ClN6OS/c1-20-6-8-21(9-7-20)14(23)12-17-18-15-22(12)19-13(24-15)10-4-2-3-5-11(10)16/h2-5H,6-9H2,1H3
InChIKeyXVZBGYKLTGWGAN-UHFFFAOYSA-N
MW362.85 g/mol
LogP1.89
Rot. Bonds2

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

[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 50896191) has the molecular formula C15H15ClN6OS and a molecular weight of 362.85 g/mol. Its IUPAC name is [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID50896191
Molecular FormulaC15H15ClN6OS
Molecular Weight362.85 g/mol
Exact Mass362.07
IUPAC Name[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nnc3sc(-c4ccccc4Cl)nn23)CC1
InChIInChI=1S/C15H15ClN6OS/c1-20-6-8-21(9-7-20)14(23)12-17-18-15-22(12)19-13(24-15)10-4-2-3-5-11(10)16/h2-5H,6-9H2,1H3
InChIKeyXVZBGYKLTGWGAN-UHFFFAOYSA-N
XLogP1.89
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50895919
propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
CID 50895954
[6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone
CID 50895939
6-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 44615630
[6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-morpholin-4-ylmethanone
CID 50896194
6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride
CID 50895897
[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 39080567
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 78794978
6-[5-(2-chlorophenyl)-2-methylfuran-3-yl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18824062
[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 42534917
5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 133467477
6-(2-chlorophenyl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2031585

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]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 50896191) is [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nnc3sc(-c4ccccc4Cl)nn23)CC1.
What is the InChIKey of [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XVZBGYKLTGWGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6OS/c1-20-6-8-21(9-7-20)14(23)12-17-18-15-22(12)19-13(24-15)10-4-2-3-5-11(10)16/h2-5H,6-9H2,1H3.
What are the key properties of [6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 362.85 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 50896191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).