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

C22H15ClN4S2 — CID 10455613

IUPAC7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(SC2Sc3nnc(-c4ccccc4)n3N=C2c2ccccc2)cc1
InChIInChI=1S/C22H15ClN4S2/c23-17-11-13-18(14-12-17)28-21-19(15-7-3-1-4-8-15)26-27-20(24-25-22(27)29-21)16-9-5-2-6-10-16/h1-14,21H
InChIKeyXMVRNFFZFMIVRE-UHFFFAOYSA-N
MW434.98 g/mol
LogP6.07
Rot. Bonds4

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

7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 10455613) has the molecular formula C22H15ClN4S2 and a molecular weight of 434.98 g/mol. Its IUPAC name is 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID10455613
Molecular FormulaC22H15ClN4S2
Molecular Weight434.98 g/mol
Exact Mass434.04
IUPAC Name7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(SC2Sc3nnc(-c4ccccc4)n3N=C2c2ccccc2)cc1
InChIInChI=1S/C22H15ClN4S2/c23-17-11-13-18(14-12-17)28-21-19(15-7-3-1-4-8-15)26-27-20(24-25-22(27)29-21)16-9-5-2-6-10-16/h1-14,21H
InChIKeyXMVRNFFZFMIVRE-UHFFFAOYSA-N
XLogP6.07
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.98
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

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Related Compounds

(7R)-7-methyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669691
(7R)-7-methyl-3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669710
2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763071
6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4308361
(7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 126212776
6-(2-chlorophenyl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45129323
6-(4-chlorophenyl)-3-methyl-7-(1,2,4-triazol-1-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 171988905
2-[6-(4-chlorophenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
CID 85027558
2-[3-benzyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
CID 130405314
6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4964026
(7R)-6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8833974
(6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979424

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 10455613) is 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(SC2Sc3nnc(-c4ccccc4)n3N=C2c2ccccc2)cc1.
What is the InChIKey of 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is XMVRNFFZFMIVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4S2/c23-17-11-13-18(14-12-17)28-21-19(15-7-3-1-4-8-15)26-27-20(24-25-22(27)29-21)16-9-5-2-6-10-16/h1-14,21H.
What are the key properties of 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 434.98 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 10455613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).