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

C10H8ClN3O2S — CID 176521684

IUPACcarbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
SMILESClc1ccc(CSc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C9H8ClN3S.CO2/c10-8-3-1-7(2-4-8)6-14-9-5-11-13-12-9;2-1-3/h1-5H,6H2,(H,11,12,13);
InChIKeyZFJIJRXKNKJMIJ-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.17
Rot. Bonds3

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

carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole (PubChem CID 176521684) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
PubChem CID176521684
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Namecarbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
SMILESClc1ccc(CSc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C9H8ClN3S.CO2/c10-8-3-1-7(2-4-8)6-14-9-5-11-13-12-9;2-1-3/h1-5H,6H2,(H,11,12,13);
InChIKeyZFJIJRXKNKJMIJ-UHFFFAOYSA-N
XLogP2.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.17
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-chlorophenyl)methylsulfanyl]-2H-triazole?
The IUPAC name of carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole (CID 176521684) is carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole.
What is the SMILES notation for carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole?
The canonical SMILES for carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole is Clc1ccc(CSc2cn[nH]n2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole?
The InChIKey is ZFJIJRXKNKJMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S.CO2/c10-8-3-1-7(2-4-8)6-14-9-5-11-13-12-9;2-1-3/h1-5H,6H2,(H,11,12,13);.
What are the key properties of carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole?
carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole has a molecular weight of 269.71 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole is sourced from PubChem (CID 176521684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).