3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide

C10H17N3O2S — CID 136557096

IUPAC3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
SMILESCCC(C)c1nnc2n1CCS(=O)(=O)CC2
InChIInChI=1S/C10H17N3O2S/c1-3-8(2)10-12-11-9-4-6-16(14,15)7-5-13(9)10/h8H,3-7H2,1-2H3
InChIKeyANWLHOCVMRNWHV-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.76
Rot. Bonds2

About 3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide

3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide (PubChem CID 136557096) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide.

Molecular Properties

Compound Name3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
PubChem CID136557096
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
SMILESCCC(C)c1nnc2n1CCS(=O)(=O)CC2
InChIInChI=1S/C10H17N3O2S/c1-3-8(2)10-12-11-9-4-6-16(14,15)7-5-13(9)10/h8H,3-7H2,1-2H3
InChIKeyANWLHOCVMRNWHV-UHFFFAOYSA-N
XLogP0.76
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The IUPAC name of 3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide (CID 136557096) is 3-butan-2-yl-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-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The canonical SMILES for 3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide is CCC(C)c1nnc2n1CCS(=O)(=O)CC2.
What is the InChIKey of 3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The InChIKey is ANWLHOCVMRNWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-3-8(2)10-12-11-9-4-6-16(14,15)7-5-13(9)10/h8H,3-7H2,1-2H3.
What are the key properties of 3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide has a molecular weight of 243.33 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide is sourced from PubChem (CID 136557096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).