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

C10H9N3O2S2 — CID 176529049

IUPACcarbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole
SMILESCSc1ccc(Sc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C9H9N3S2.CO2/c1-13-7-2-4-8(5-3-7)14-9-6-10-12-11-9;2-1-3/h2-6H,1H3,(H,10,11,12);
InChIKeyPFKPLQMTNRINEV-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.09
Rot. Bonds3

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

carbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole (PubChem CID 176529049) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.34 g/mol. Its IUPAC name is carbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole
PubChem CID176529049
Molecular FormulaC10H9N3O2S2
Molecular Weight267.34 g/mol
Exact Mass267.01
IUPAC Namecarbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole
SMILESCSc1ccc(Sc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C9H9N3S2.CO2/c1-13-7-2-4-8(5-3-7)14-9-6-10-12-11-9;2-1-3/h2-6H,1H3,(H,10,11,12);
InChIKeyPFKPLQMTNRINEV-UHFFFAOYSA-N
XLogP2.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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1-S,2-S-bis(2H-triazol-4-yl) ethanebis(thioate)
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carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole
CID 176546258
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
CID 12894742
carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole
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4-(2-fluoroethylsulfanyl)-2H-triazole
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4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole
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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole?
The IUPAC name of carbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole (CID 176529049) is carbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole.
What is the SMILES notation for carbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole?
The canonical SMILES for carbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole is CSc1ccc(Sc2cn[nH]n2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole?
The InChIKey is PFKPLQMTNRINEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2.CO2/c1-13-7-2-4-8(5-3-7)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-methylsulfanylphenyl)sulfanyl-2H-triazole?
carbon dioxide;4-(4-methylsulfanylphenyl)sulfanyl-2H-triazole has a molecular weight of 267.34 g/mol, XLogP of 2.09, 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-methylsulfanylphenyl)sulfanyl-2H-triazole is sourced from PubChem (CID 176529049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).