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

C17H23N3O3S — CID 136557079

IUPAC3-[(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
SMILESCc1ccc(C(C)C)c(OCc2nnc3n2CCS(=O)(=O)CC3)c1
InChIInChI=1S/C17H23N3O3S/c1-12(2)14-5-4-13(3)10-15(14)23-11-17-19-18-16-6-8-24(21,22)9-7-20(16)17/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyYNLPOFFEQMCLQV-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.26
Rot. Bonds4

About 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

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 (PubChem CID 136557079) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID136557079
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-[(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
SMILESCc1ccc(C(C)C)c(OCc2nnc3n2CCS(=O)(=O)CC3)c1
InChIInChI=1S/C17H23N3O3S/c1-12(2)14-5-4-13(3)10-15(14)23-11-17-19-18-16-6-8-24(21,22)9-7-20(16)17/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyYNLPOFFEQMCLQV-UHFFFAOYSA-N
XLogP2.26
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid
CID 16762826
N-cyclopentyl-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3465221
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylphenyl]ethanol
CID 63650922
5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole
CID 60796615
(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 31012756
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 8857660
1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076518
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
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylphenyl]-N-ethylethanamine
CID 63640814
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 55386205
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)C)c(OCc2nnc3n2CCS(=O)(=O)CC3)c1.
What is the InChIKey of 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?
The InChIKey is YNLPOFFEQMCLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12(2)14-5-4-13(3)10-15(14)23-11-17-19-18-16-6-8-24(21,22)9-7-20(16)17/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 349.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136557079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).