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

C17H14ClN3S — CID 3066660

IUPAC9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCC1Cc2nnc(-c3ccccc3)n2-c2cc(Cl)ccc2S1
InChIInChI=1S/C17H14ClN3S/c1-11-9-16-19-20-17(12-5-3-2-4-6-12)21(16)14-10-13(18)7-8-15(14)22-11/h2-8,10-11H,9H2,1H3
InChIKeyZXVRZCHPSSADOB-UHFFFAOYSA-N
MW327.84 g/mol
LogP4.62
Rot. Bonds1

About 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (PubChem CID 3066660) has the molecular formula C17H14ClN3S and a molecular weight of 327.84 g/mol. Its IUPAC name is 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
PubChem CID3066660
Molecular FormulaC17H14ClN3S
Molecular Weight327.84 g/mol
Exact Mass327.06
IUPAC Name9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCC1Cc2nnc(-c3ccccc3)n2-c2cc(Cl)ccc2S1
InChIInChI=1S/C17H14ClN3S/c1-11-9-16-19-20-17(12-5-3-2-4-6-12)21(16)14-10-13(18)7-8-15(14)22-11/h2-8,10-11H,9H2,1H3
InChIKeyZXVRZCHPSSADOB-UHFFFAOYSA-N
XLogP4.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The IUPAC name of 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (CID 3066660) is 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is CC1Cc2nnc(-c3ccccc3)n2-c2cc(Cl)ccc2S1.
What is the InChIKey of 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The InChIKey is ZXVRZCHPSSADOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S/c1-11-9-16-19-20-17(12-5-3-2-4-6-12)21(16)14-10-13(18)7-8-15(14)22-11/h2-8,10-11H,9H2,1H3.
What are the key properties of 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine has a molecular weight of 327.84 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-methyl-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 3066660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).