carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole

C10H9N3O3S2 — CID 176539059

IUPACcarbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole
SMILESCS(=O)c1ccc(Sc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C9H9N3OS2.CO2/c1-15(13)8-4-2-7(3-5-8)14-9-6-10-12-11-9;2-1-3/h2-6H,1H3,(H,10,11,12);
InChIKeyHIJJHXMPIOFHKQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.11
Rot. Bonds3

About carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole

carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole (PubChem CID 176539059) has the molecular formula C10H9N3O3S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole
PubChem CID176539059
Molecular FormulaC10H9N3O3S2
Molecular Weight283.33 g/mol
Exact Mass283.01
IUPAC Namecarbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole
SMILESCS(=O)c1ccc(Sc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C9H9N3OS2.CO2/c1-15(13)8-4-2-7(3-5-8)14-9-6-10-12-11-9;2-1-3/h2-6H,1H3,(H,10,11,12);
InChIKeyHIJJHXMPIOFHKQ-UHFFFAOYSA-N
XLogP1.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole?
The IUPAC name of carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole (CID 176539059) is carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole.
What is the SMILES notation for carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole?
The canonical SMILES for carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole is CS(=O)c1ccc(Sc2cn[nH]n2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole?
The InChIKey is HIJJHXMPIOFHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS2.CO2/c1-15(13)8-4-2-7(3-5-8)14-9-6-10-12-11-9;2-1-3/h2-6H,1H3,(H,10,11,12);.
What are the key properties of carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole?
carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole has a molecular weight of 283.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole is sourced from PubChem (CID 176539059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).