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

C17H15N3O3 — CID 176536935

IUPACcarbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole
SMILESCc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.O=C=O
InChIInChI=1S/C16H15N3O.CO2/c1-12-2-6-14(7-3-12)15-8-4-13(5-9-15)11-20-16-10-17-19-18-16;2-1-3/h2-10H,11H2,1H3,(H,17,18,19);
InChIKeyDAGKWKFJYFHEBR-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.78
Rot. Bonds4

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

carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole (PubChem CID 176536935) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole
PubChem CID176536935
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Namecarbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole
SMILESCc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.O=C=O
InChIInChI=1S/C16H15N3O.CO2/c1-12-2-6-14(7-3-12)15-8-4-13(5-9-15)11-20-16-10-17-19-18-16;2-1-3/h2-10H,11H2,1H3,(H,17,18,19);
InChIKeyDAGKWKFJYFHEBR-UHFFFAOYSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tetrakis(carbon dioxide);4-[[4-(3-chloro-4-methylphenyl)phenyl]methoxy]-2H-triazole;bis(4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole);4-[[4-(4-methylsulfinylphenyl)phenyl]methoxy]-2H-triazole
CID 176533052
4-(2H-triazol-4-yloxymethyl)benzonitrile
CID 155653521
4-[(4-ethylsulfonylphenyl)methoxy]-2H-triazole
CID 161324627
carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole
CID 176531031
4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]-2H-triazole
CID 155653470
carbon dioxide;N-[4-[4-(2H-triazol-4-yloxy)phenyl]phenyl]acetamide
CID 176545527
carbon dioxide;4-(4-naphthalen-2-ylphenoxy)-2H-triazole
CID 176530149
4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)methoxy]pyrimidine
CID 95923110
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
2-[[4-(2-chloro-2-nitrosoethyl)phenyl]methoxy]-5-methylpyridine
CID 91177631
1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
CID 20677048
5-methyl-2-[2-[4-[4-[(4-methylphenoxy)methyl]phenyl]phenyl]ethyl]pyrimidine
CID 59265321

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole?
The IUPAC name of carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole (CID 176536935) is carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole.
What is the SMILES notation for carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole?
The canonical SMILES for carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole is Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole?
The InChIKey is DAGKWKFJYFHEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O.CO2/c1-12-2-6-14(7-3-12)15-8-4-13(5-9-15)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-(4-methylphenyl)phenyl]methoxy]-2H-triazole?
carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole has a molecular weight of 309.33 g/mol, XLogP of 2.78, 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-(4-methylphenyl)phenyl]methoxy]-2H-triazole is sourced from PubChem (CID 176536935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).