carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile

C18H12N4O2 — CID 176537603

IUPACcarbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C=Cc3cn[nH]n3)cc2)cc1.O=C=O
InChIInChI=1S/C17H12N4.CO2/c18-11-14-3-8-16(9-4-14)15-6-1-13(2-7-15)5-10-17-12-19-21-20-17;2-1-3/h1-10,12H,(H,19,20,21);
InChIKeyZWXRNMTVBCKUKV-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.93
Rot. Bonds3

About carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile

carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile (PubChem CID 176537603) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile.

Molecular Properties

Compound Namecarbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile
PubChem CID176537603
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC Namecarbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C=Cc3cn[nH]n3)cc2)cc1.O=C=O
InChIInChI=1S/C17H12N4.CO2/c18-11-14-3-8-16(9-4-14)15-6-1-13(2-7-15)5-10-17-12-19-21-20-17;2-1-3/h1-10,12H,(H,19,20,21);
InChIKeyZWXRNMTVBCKUKV-UHFFFAOYSA-N
XLogP2.93
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

carbon dioxide;4-[2-[4-(4-ethoxyphenyl)phenyl]ethenyl]-2H-triazole
CID 176548106
4-[(E)-2-[4-(4-ethoxyphenyl)phenyl]ethenyl]-2H-triazole
CID 155653551
4-[2-[4-(4-methoxyphenyl)phenyl]ethenyl]-2H-triazole
CID 158018374
4-[(E)-2-[3-(2H-triazol-4-yl)phenyl]ethenyl]benzonitrile
CID 174973004
4-[(E)-2-(4-bromophenyl)ethenyl]-2H-triazole
CID 155653556
4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
CID 155653503
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile
CID 162490527
4-[4-[(E)-2-(6-methoxyquinolin-2-yl)ethenyl]phenyl]benzonitrile
CID 59562152
4-[2-[(E)-2-(4-bromophenyl)ethenyl]-1H-imidazol-5-yl]benzonitrile
CID 67049189
4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile
CID 142413102
4-[2-[2-(4-bromophenyl)ethenyl]-1H-imidazol-5-yl]benzonitrile
CID 67049190

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile?
The IUPAC name of carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile (CID 176537603) is carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile.
What is the SMILES notation for carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile?
The canonical SMILES for carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C=Cc3cn[nH]n3)cc2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile?
The InChIKey is ZWXRNMTVBCKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4.CO2/c18-11-14-3-8-16(9-4-14)15-6-1-13(2-7-15)5-10-17-12-19-21-20-17;2-1-3/h1-10,12H,(H,19,20,21);.
What are the key properties of carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile?
carbon dioxide;4-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile has a molecular weight of 316.32 g/mol, XLogP of 2.93, 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-[2-(2H-triazol-4-yl)ethenyl]phenyl]benzonitrile is sourced from PubChem (CID 176537603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).