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

C68H59ClN12O13S — CID 176533052

IUPACtetrakis(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
SMILESCS(=O)c1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1Cl.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C16H14ClN3O.C16H15N3O2S.2C16H15N3O.4CO2/c1-11-2-5-14(8-15(11)17)13-6-3-12(4-7-13)10-21-16-9-18-20-19-16;1-22(20)15-8-6-14(7-9-15)13-4-2-12(3-5-13)11-21-16-10-17-19-18-16;2*1-12-2-6-14(7-3-12)15-8-4-13(5-9-15)11-20-16-10-17-19-18-16;4*2-1-3/h2-9H,10H2,1H3,(H,18,19,20);2-10H,11H2,1H3,(H,17,18,19);2*2-10H,11H2,1H3,(H,17,18,19);;;;
InChIKeyXJTRJVXYEBUVQX-UHFFFAOYSA-N
MW1319.81 g/mol
LogP11.18
Rot. Bonds17

About 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

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 (PubChem CID 176533052) has the molecular formula C68H59ClN12O13S and a molecular weight of 1319.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrakis(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
PubChem CID176533052
Molecular FormulaC68H59ClN12O13S
Molecular Weight1319.81 g/mol
Exact Mass1318.37
IUPAC Nametetrakis(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
SMILESCS(=O)c1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1Cl.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C16H14ClN3O.C16H15N3O2S.2C16H15N3O.4CO2/c1-11-2-5-14(8-15(11)17)13-6-3-12(4-7-13)10-21-16-9-18-20-19-16;1-22(20)15-8-6-14(7-9-15)13-4-2-12(3-5-13)11-21-16-10-17-19-18-16;2*1-12-2-6-14(7-3-12)15-8-4-13(5-9-15)11-20-16-10-17-19-18-16;4*2-1-3/h2-9H,10H2,1H3,(H,18,19,20);2-10H,11H2,1H3,(H,17,18,19);2*2-10H,11H2,1H3,(H,17,18,19);;;;
InChIKeyXJTRJVXYEBUVQX-UHFFFAOYSA-N
XLogP11.18
TPSA356.83 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.81
LogP ≤ 511.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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Related Compounds

carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole
CID 176536935
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CID 155653521
4-[(4-ethylsulfonylphenyl)methoxy]-2H-triazole
CID 161324627
carbon dioxide;4-(4-methylsulfinylphenyl)sulfanyl-2H-triazole
CID 176539059
4-[4-(3-fluoro-4-methylphenyl)phenoxy]-2H-triazole
CID 160789588
2-[4-(3-chloro-4-methylphenyl)phenyl]ethanamine
CID 110282226
carbon dioxide;4-(4-naphthalen-2-ylphenoxy)-2H-triazole
CID 176530149
1,4-dichloro-2-[(4-methylphenyl)methoxy]benzene
CID 71651492
[4-(4-methylphenyl)phenyl]methyl cyanate
CID 170032720
carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole
CID 176532110
2-[[4-(2-chloro-2-nitrosoethyl)phenyl]methoxy]-5-methylpyridine
CID 91177631
1-methylsulfinyl-4-phenylmethoxybenzene
CID 70550112

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)c1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.Cc1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1Cl.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 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?
The InChIKey is XJTRJVXYEBUVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O.C16H15N3O2S.2C16H15N3O.4CO2/c1-11-2-5-14(8-15(11)17)13-6-3-12(4-7-13)10-21-16-9-18-20-19-16;1-22(20)15-8-6-14(7-9-15)13-4-2-12(3-5-13)11-21-16-10-17-19-18-16;2*1-12-2-6-14(7-3-12)15-8-4-13(5-9-15)11-20-16-10-17-19-18-16;4*2-1-3/h2-9H,10H2,1H3,(H,18,19,20);2-10H,11H2,1H3,(H,17,18,19);2*2-10H,11H2,1H3,(H,17,18,19);;;;.
What are the key properties of 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?
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 has a molecular weight of 1319.81 g/mol, XLogP of 11.18, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176533052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).