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

C17H15N3S — CID 14199025

IUPAC1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCc1nnc2n1-c1ccccc1SC(c1ccccc1)C2
InChIInChI=1S/C17H15N3S/c1-12-18-19-17-11-16(13-7-3-2-4-8-13)21-15-10-6-5-9-14(15)20(12)17/h2-10,16H,11H2,1H3
InChIKeyNDPAARFGHIMEMJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.97
Rot. Bonds1

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

1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (PubChem CID 14199025) has the molecular formula C17H15N3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
PubChem CID14199025
Molecular FormulaC17H15N3S
Molecular Weight293.39 g/mol
Exact Mass293.10
IUPAC Name1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCc1nnc2n1-c1ccccc1SC(c1ccccc1)C2
InChIInChI=1S/C17H15N3S/c1-12-18-19-17-11-16(13-7-3-2-4-8-13)21-15-10-6-5-9-14(15)20(12)17/h2-10,16H,11H2,1H3
InChIKeyNDPAARFGHIMEMJ-UHFFFAOYSA-N
XLogP3.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The IUPAC name of 1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (CID 14199025) is 1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is Cc1nnc2n1-c1ccccc1SC(c1ccccc1)C2.
What is the InChIKey of 1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The InChIKey is NDPAARFGHIMEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-12-18-19-17-11-16(13-7-3-2-4-8-13)21-15-10-6-5-9-14(15)20(12)17/h2-10,16H,11H2,1H3.
What are the key properties of 1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine has a molecular weight of 293.39 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 14199025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).