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

C18H14ClFN4S — CID 4964026

IUPAC6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(Cc3ccccc3F)n2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClFN4S/c1-11-17(12-6-8-14(19)9-7-12)23-24-16(21-22-18(24)25-11)10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3
InChIKeyJQBYHQRVJUULTA-UHFFFAOYSA-N
MW372.86 g/mol
LogP4.41
Rot. Bonds3

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

6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4964026) has the molecular formula C18H14ClFN4S and a molecular weight of 372.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4964026
Molecular FormulaC18H14ClFN4S
Molecular Weight372.86 g/mol
Exact Mass372.06
IUPAC Name6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(Cc3ccccc3F)n2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClFN4S/c1-11-17(12-6-8-14(19)9-7-12)23-24-16(21-22-18(24)25-11)10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3
InChIKeyJQBYHQRVJUULTA-UHFFFAOYSA-N
XLogP4.41
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8833974
(7R)-7-methyl-3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669710
(7S)-7-(4-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 126212776
(7R)-6-(4-methoxyphenyl)-7-methyl-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669860
3-[(2-fluorophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117152945
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
3-[(4-chlorophenyl)methyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295460
3-[(2-fluorophenyl)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841773
(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669808
6-(4-chlorophenyl)-3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850292
7-(4-chlorophenyl)sulfanyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 10455613
(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669851

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4964026) is 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC1Sc2nnc(Cc3ccccc3F)n2N=C1c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JQBYHQRVJUULTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4S/c1-11-17(12-6-8-14(19)9-7-12)23-24-16(21-22-18(24)25-11)10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 372.86 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4964026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).