7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C17H12N4OS — CID 11840667

IUPAC7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(-c2nn3c(=O)c(-c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C17H12N4OS/c1-11-7-9-13(10-8-11)15-20-21-16(22)14(18-19-17(21)23-15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyAWNXBMOSFXAHQK-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.19
Rot. Bonds2

About 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 11840667) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID11840667
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(-c2nn3c(=O)c(-c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C17H12N4OS/c1-11-7-9-13(10-8-11)15-20-21-16(22)14(18-19-17(21)23-15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyAWNXBMOSFXAHQK-UHFFFAOYSA-N
XLogP3.19
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 11840667) is 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(-c2nn3c(=O)c(-c4ccccc4)nnc3s2)cc1.
What is the InChIKey of 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is AWNXBMOSFXAHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c1-11-7-9-13(10-8-11)15-20-21-16(22)14(18-19-17(21)23-15)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 320.38 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 11840667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).