6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H13ClN6S — CID 1400670

IUPAC6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1
InChIInChI=1S/C19H13ClN6S/c20-14-8-6-13(7-9-14)17-11-27-19-24-23-18(26(19)25-17)16-10-15(21-22-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22)
InChIKeyJVYMSPPKDODTNF-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.35
Rot. Bonds3

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

6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 1400670) has the molecular formula C19H13ClN6S and a molecular weight of 392.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID1400670
Molecular FormulaC19H13ClN6S
Molecular Weight392.88 g/mol
Exact Mass392.06
IUPAC Name6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1
InChIInChI=1S/C19H13ClN6S/c20-14-8-6-13(7-9-14)17-11-27-19-24-23-18(26(19)25-17)16-10-15(21-22-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22)
InChIKeyJVYMSPPKDODTNF-UHFFFAOYSA-N
XLogP4.35
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 1400670) is 6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JVYMSPPKDODTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6S/c20-14-8-6-13(7-9-14)17-11-27-19-24-23-18(26(19)25-17)16-10-15(21-22-16)12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22).
What are the key properties of 6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 392.88 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 1400670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).