carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole

C17H15N3O2S — CID 176546258

IUPACcarbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole
SMILESCc1ccccc1-c1ccc(CSc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C16H15N3S.CO2/c1-12-4-2-3-5-15(12)14-8-6-13(7-9-14)11-20-16-10-17-19-18-16;2-1-3/h2-10H,11H2,1H3,(H,17,18,19);
InChIKeyNTHPPRCHRUCOOL-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.49
Rot. Bonds4

About carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole

carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole (PubChem CID 176546258) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole
PubChem CID176546258
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Namecarbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole
SMILESCc1ccccc1-c1ccc(CSc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C16H15N3S.CO2/c1-12-4-2-3-5-15(12)14-8-6-13(7-9-14)11-20-16-10-17-19-18-16;2-1-3/h2-10H,11H2,1H3,(H,17,18,19);
InChIKeyNTHPPRCHRUCOOL-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole?
The IUPAC name of carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole (CID 176546258) is carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole.
What is the SMILES notation for carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole?
The canonical SMILES for carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole is Cc1ccccc1-c1ccc(CSc2cn[nH]n2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole?
The InChIKey is NTHPPRCHRUCOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S.CO2/c1-12-4-2-3-5-15(12)14-8-6-13(7-9-14)11-20-16-10-17-19-18-16;2-1-3/h2-10H,11H2,1H3,(H,17,18,19);.
What are the key properties of carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole?
carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole has a molecular weight of 325.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[[4-(2-methylphenyl)phenyl]methylsulfanyl]-2H-triazole is sourced from PubChem (CID 176546258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).