3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

C12H12N4S — CID 45493056

IUPAC3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
SMILESCc1nnc2n1NCC=C(c1ccccc1)S2
InChIInChI=1S/C12H12N4S/c1-9-14-15-12-16(9)13-8-7-11(17-12)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3
InChIKeyOABJTMSUMOKIKD-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.28
Rot. Bonds1

About 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine (PubChem CID 45493056) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine.

Molecular Properties

Compound Name3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
PubChem CID45493056
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
SMILESCc1nnc2n1NCC=C(c1ccccc1)S2
InChIInChI=1S/C12H12N4S/c1-9-14-15-12-16(9)13-8-7-11(17-12)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3
InChIKeyOABJTMSUMOKIKD-UHFFFAOYSA-N
XLogP2.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The IUPAC name of 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine (CID 45493056) is 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine.
What is the SMILES notation for 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The canonical SMILES for 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine is Cc1nnc2n1NCC=C(c1ccccc1)S2.
What is the InChIKey of 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The InChIKey is OABJTMSUMOKIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-9-14-15-12-16(9)13-8-7-11(17-12)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3.
What are the key properties of 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine has a molecular weight of 244.32 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine is sourced from PubChem (CID 45493056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).