8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

C11H10ClN3S — CID 3066661

IUPAC8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCc1nnc2n1-c1ccc(Cl)cc1SCC2
InChIInChI=1S/C11H10ClN3S/c1-7-13-14-11-4-5-16-10-6-8(12)2-3-9(10)15(7)11/h2-3,6H,4-5H2,1H3
InChIKeyBERYZQQEYVLTSX-UHFFFAOYSA-N
MW251.74 g/mol
LogP2.88
Rot. Bonds

About 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (PubChem CID 3066661) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
PubChem CID3066661
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCc1nnc2n1-c1ccc(Cl)cc1SCC2
InChIInChI=1S/C11H10ClN3S/c1-7-13-14-11-4-5-16-10-6-8(12)2-3-9(10)15(7)11/h2-3,6H,4-5H2,1H3
InChIKeyBERYZQQEYVLTSX-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The IUPAC name of 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (CID 3066661) is 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is Cc1nnc2n1-c1ccc(Cl)cc1SCC2.
What is the InChIKey of 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The InChIKey is BERYZQQEYVLTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c1-7-13-14-11-4-5-16-10-6-8(12)2-3-9(10)15(7)11/h2-3,6H,4-5H2,1H3.
What are the key properties of 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine has a molecular weight of 251.74 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 3066661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).