2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine

C13H15N3S — CID 10332119

IUPAC2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine
SMILESCC1=NN=C2CC(C)Sc3ccccc3N2C1
InChIInChI=1S/C13H15N3S/c1-9-8-16-11-5-3-4-6-12(11)17-10(2)7-13(16)15-14-9/h3-6,10H,7-8H2,1-2H3
InChIKeyYMOFXHHCUKJMDH-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.17
Rot. Bonds

About 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine

2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine (PubChem CID 10332119) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine
PubChem CID10332119
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine
SMILESCC1=NN=C2CC(C)Sc3ccccc3N2C1
InChIInChI=1S/C13H15N3S/c1-9-8-16-11-5-3-4-6-12(11)17-10(2)7-13(16)15-14-9/h3-6,10H,7-8H2,1-2H3
InChIKeyYMOFXHHCUKJMDH-UHFFFAOYSA-N
XLogP3.17
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine?
The IUPAC name of 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine (CID 10332119) is 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine is CC1=NN=C2CC(C)Sc3ccccc3N2C1.
What is the InChIKey of 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine?
The InChIKey is YMOFXHHCUKJMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-9-8-16-11-5-3-4-6-12(11)17-10(2)7-13(16)15-14-9/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine?
2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine has a molecular weight of 245.35 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 10332119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).