6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C16H12Cl2N6S — CID 665910

IUPAC6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1Cl
InChIInChI=1S/C16H12Cl2N6S/c17-10-5-4-8(6-11(10)18)13-7-25-16-22-21-15(24(16)23-13)14-9-2-1-3-12(9)19-20-14/h4-6H,1-3,7H2,(H,19,20)
InChIKeyAKVGDCSDHQWUBP-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.82
Rot. Bonds2

About 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 665910) has the molecular formula C16H12Cl2N6S and a molecular weight of 391.29 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID665910
Molecular FormulaC16H12Cl2N6S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1Cl
InChIInChI=1S/C16H12Cl2N6S/c17-10-5-4-8(6-11(10)18)13-7-25-16-22-21-15(24(16)23-13)14-9-2-1-3-12(9)19-20-14/h4-6H,1-3,7H2,(H,19,20)
InChIKeyAKVGDCSDHQWUBP-UHFFFAOYSA-N
XLogP3.82
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 665910) is 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1Cl.
What is the InChIKey of 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is AKVGDCSDHQWUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N6S/c17-10-5-4-8(6-11(10)18)13-7-25-16-22-21-15(24(16)23-13)14-9-2-1-3-12(9)19-20-14/h4-6H,1-3,7H2,(H,19,20).
What are the key properties of 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 391.29 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 665910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).