6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C24H18ClFN4S — CID 127025148

IUPAC6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C24H18ClFN4S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23-27-28-24-30(23)29-22(14-31-24)17-7-10-19(25)11-8-17/h2-13,15H,14H2,1H3
InChIKeyNFWVYJDNLRJFDS-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.25
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127025148) has the molecular formula C24H18ClFN4S and a molecular weight of 448.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127025148
Molecular FormulaC24H18ClFN4S
Molecular Weight448.95 g/mol
Exact Mass448.09
IUPAC Name6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C24H18ClFN4S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23-27-28-24-30(23)29-22(14-31-24)17-7-10-19(25)11-8-17/h2-13,15H,14H2,1H3
InChIKeyNFWVYJDNLRJFDS-UHFFFAOYSA-N
XLogP6.25
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127025148) is 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2.
What is the InChIKey of 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is NFWVYJDNLRJFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23-27-28-24-30(23)29-22(14-31-24)17-7-10-19(25)11-8-17/h2-13,15H,14H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 448.95 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127025148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).