3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

C12H10N4S — CID 647802

IUPAC3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
SMILESCc1nnc2n1N=CC=C(c1ccccc1)S2
InChIInChI=1S/C12H10N4S/c1-9-14-15-12-16(9)13-8-7-11(17-12)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyZGVXJJALYIPQSE-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.57
Rot. Bonds1

About 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine (PubChem CID 647802) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine.

Molecular Properties

Compound Name3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
PubChem CID647802
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
SMILESCc1nnc2n1N=CC=C(c1ccccc1)S2
InChIInChI=1S/C12H10N4S/c1-9-14-15-12-16(9)13-8-7-11(17-12)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyZGVXJJALYIPQSE-UHFFFAOYSA-N
XLogP2.57
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The IUPAC name of 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine (CID 647802) is 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine.
What is the SMILES notation for 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The canonical SMILES for 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine is Cc1nnc2n1N=CC=C(c1ccccc1)S2.
What is the InChIKey of 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The InChIKey is ZGVXJJALYIPQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c1-9-14-15-12-16(9)13-8-7-11(17-12)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine has a molecular weight of 242.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine is sourced from PubChem (CID 647802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).