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

C18H16Cl2N6S — CID 121485606

IUPAC6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(-c3nn(C)c4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N6S/c1-9-15(10-6-7-12(19)13(20)8-10)24-26-17(21-22-18(26)27-9)16-11-4-3-5-14(11)25(2)23-16/h6-9H,3-5H2,1-2H3
InChIKeyCYAKPNQVBKIIAL-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.22
Rot. Bonds2

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

6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 121485606) has the molecular formula C18H16Cl2N6S and a molecular weight of 419.34 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID121485606
Molecular FormulaC18H16Cl2N6S
Molecular Weight419.34 g/mol
Exact Mass418.05
IUPAC Name6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(-c3nn(C)c4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N6S/c1-9-15(10-6-7-12(19)13(20)8-10)24-26-17(21-22-18(26)27-9)16-11-4-3-5-14(11)25(2)23-16/h6-9H,3-5H2,1-2H3
InChIKeyCYAKPNQVBKIIAL-UHFFFAOYSA-N
XLogP4.22
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[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)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 121485606) is 6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[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)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC1Sc2nnc(-c3nn(C)c4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is CYAKPNQVBKIIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6S/c1-9-15(10-6-7-12(19)13(20)8-10)24-26-17(21-22-18(26)27-9)16-11-4-3-5-14(11)25(2)23-16/h6-9H,3-5H2,1-2H3.
What are the key properties of 6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 419.34 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-7-methyl-3-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 121485606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).