3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide

C13H14ClN3O2S — CID 136557089

IUPAC3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
SMILESO=S1(=O)CCc2nnc(Cc3ccc(Cl)cc3)n2CC1
InChIInChI=1S/C13H14ClN3O2S/c14-11-3-1-10(2-4-11)9-13-16-15-12-5-7-20(18,19)8-6-17(12)13/h1-4H,5-9H2
InChIKeyZCUXYOMNBAVCGD-UHFFFAOYSA-N
MW311.79 g/mol
LogP1.49
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide

3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide (PubChem CID 136557089) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
PubChem CID136557089
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
SMILESO=S1(=O)CCc2nnc(Cc3ccc(Cl)cc3)n2CC1
InChIInChI=1S/C13H14ClN3O2S/c14-11-3-1-10(2-4-11)9-13-16-15-12-5-7-20(18,19)8-6-17(12)13/h1-4H,5-9H2
InChIKeyZCUXYOMNBAVCGD-UHFFFAOYSA-N
XLogP1.49
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide (CID 136557089) is 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide is O=S1(=O)CCc2nnc(Cc3ccc(Cl)cc3)n2CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The InChIKey is ZCUXYOMNBAVCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-11-3-1-10(2-4-11)9-13-16-15-12-5-7-20(18,19)8-6-17(12)13/h1-4H,5-9H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide has a molecular weight of 311.79 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide is sourced from PubChem (CID 136557089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).