[4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate

C12H14N4O8S2 — CID 69047410

IUPAC[4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate
SMILESCOC(=O)Oc1csc(C)c1S(=O)(=O)NC(=O)n1nc(OC)n(C)c1=O
InChIInChI=1S/C12H14N4O8S2/c1-6-8(7(5-25-6)24-12(19)23-4)26(20,21)14-9(17)16-11(18)15(2)10(13-16)22-3/h5H,1-4H3,(H,14,17)
InChIKeyVYRQRVCKDUWXBG-UHFFFAOYSA-N
MW406.40 g/mol
LogP0.05
Rot. Bonds4

About [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate

[4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate (PubChem CID 69047410) has the molecular formula C12H14N4O8S2 and a molecular weight of 406.40 g/mol. Its IUPAC name is [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate
PubChem CID69047410
Molecular FormulaC12H14N4O8S2
Molecular Weight406.40 g/mol
Exact Mass406.03
IUPAC Name[4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate
SMILESCOC(=O)Oc1csc(C)c1S(=O)(=O)NC(=O)n1nc(OC)n(C)c1=O
InChIInChI=1S/C12H14N4O8S2/c1-6-8(7(5-25-6)24-12(19)23-4)26(20,21)14-9(17)16-11(18)15(2)10(13-16)22-3/h5H,1-4H3,(H,14,17)
InChIKeyVYRQRVCKDUWXBG-UHFFFAOYSA-N
XLogP0.05
TPSA147.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate?
The IUPAC name of [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate (CID 69047410) is [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate.
What is the SMILES notation for [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate?
The canonical SMILES for [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate is COC(=O)Oc1csc(C)c1S(=O)(=O)NC(=O)n1nc(OC)n(C)c1=O.
What is the InChIKey of [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate?
The InChIKey is VYRQRVCKDUWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O8S2/c1-6-8(7(5-25-6)24-12(19)23-4)26(20,21)14-9(17)16-11(18)15(2)10(13-16)22-3/h5H,1-4H3,(H,14,17).
What are the key properties of [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate?
[4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate has a molecular weight of 406.40 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophen-3-yl] methyl carbonate is sourced from PubChem (CID 69047410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).