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

C14H17N3O3S — CID 136557082

IUPAC3-[(4-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
SMILESCc1ccc(OCc2nnc3n2CCS(=O)(=O)CC3)cc1
InChIInChI=1S/C14H17N3O3S/c1-11-2-4-12(5-3-11)20-10-14-16-15-13-6-8-21(18,19)9-7-17(13)14/h2-5H,6-10H2,1H3
InChIKeyHACIIPMWDCOUEW-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.14
Rot. Bonds3

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

3-[(4-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide (PubChem CID 136557082) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[(4-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide.

Molecular Properties

Compound Name3-[(4-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
PubChem CID136557082
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[(4-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
SMILESCc1ccc(OCc2nnc3n2CCS(=O)(=O)CC3)cc1
InChIInChI=1S/C14H17N3O3S/c1-11-2-4-12(5-3-11)20-10-14-16-15-13-6-8-21(18,19)9-7-17(13)14/h2-5H,6-10H2,1H3
InChIKeyHACIIPMWDCOUEW-UHFFFAOYSA-N
XLogP1.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
CID 136557079
3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 7566122
3-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
CID 136557089
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
3-[1-(4-fluorophenoxy)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
CID 136557085
N-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076535
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 30094775
3-butan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
CID 136557096
3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 136559845
3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586615
8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 131694585
6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)-1-benzofuran-3-one
CID 107077914

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenoxy)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-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide (CID 136557082) is 3-[(4-methylphenoxy)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-methylphenoxy)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-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide is Cc1ccc(OCc2nnc3n2CCS(=O)(=O)CC3)cc1.
What is the InChIKey of 3-[(4-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
The InChIKey is HACIIPMWDCOUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-11-2-4-12(5-3-11)20-10-14-16-15-13-6-8-21(18,19)9-7-17(13)14/h2-5H,6-10H2,1H3.
What are the key properties of 3-[(4-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide?
3-[(4-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide has a molecular weight of 307.38 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide is sourced from PubChem (CID 136557082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).