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

C12H13N3S — CID 10082627

IUPAC2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine
SMILESCC1=NN=C2CCSc3ccccc3N2C1
InChIInChI=1S/C12H13N3S/c1-9-8-15-10-4-2-3-5-11(10)16-7-6-12(15)14-13-9/h2-5H,6-8H2,1H3
InChIKeyIFNOUQMFCNDXNX-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.78
Rot. Bonds

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

2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine (PubChem CID 10082627) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine
PubChem CID10082627
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine
SMILESCC1=NN=C2CCSc3ccccc3N2C1
InChIInChI=1S/C12H13N3S/c1-9-8-15-10-4-2-3-5-11(10)16-7-6-12(15)14-13-9/h2-5H,6-8H2,1H3
InChIKeyIFNOUQMFCNDXNX-UHFFFAOYSA-N
XLogP2.78
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine?
The IUPAC name of 2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine (CID 10082627) is 2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine is CC1=NN=C2CCSc3ccccc3N2C1.
What is the InChIKey of 2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine?
The InChIKey is IFNOUQMFCNDXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-9-8-15-10-4-2-3-5-11(10)16-7-6-12(15)14-13-9/h2-5H,6-8H2,1H3.
What are the key properties of 2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine?
2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine has a molecular weight of 231.32 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6-dihydro-1H-[1,2,4]triazino[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 10082627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).