6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H14ClN5S — CID 24795583

IUPAC6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1
InChIInChI=1S/C19H14ClN5S/c20-14-7-5-12(6-8-14)17-11-26-19-23-22-18(25(19)24-17)9-13-10-21-16-4-2-1-3-15(13)16/h1-8,10,21H,9,11H2
InChIKeyBHGLOJFLDGAMED-UHFFFAOYSA-N
MW379.88 g/mol
LogP4.36
Rot. Bonds3

About 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 24795583) has the molecular formula C19H14ClN5S and a molecular weight of 379.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID24795583
Molecular FormulaC19H14ClN5S
Molecular Weight379.88 g/mol
Exact Mass379.07
IUPAC Name6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1
InChIInChI=1S/C19H14ClN5S/c20-14-7-5-12(6-8-14)17-11-26-19-23-22-18(25(19)24-17)9-13-10-21-16-4-2-1-3-15(13)16/h1-8,10,21H,9,11H2
InChIKeyBHGLOJFLDGAMED-UHFFFAOYSA-N
XLogP4.36
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 24795583) is 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BHGLOJFLDGAMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5S/c20-14-7-5-12(6-8-14)17-11-26-19-23-22-18(25(19)24-17)9-13-10-21-16-4-2-1-3-15(13)16/h1-8,10,21H,9,11H2.
What are the key properties of 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 379.88 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(1H-indol-3-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 24795583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).