5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid

C18H13F2N3O3 — CID 139449136

IUPAC5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1/C=C/c1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H13F2N3O3/c19-18(20)26-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(24)25)22-23-21-15/h1-10,18H,(H,24,25)(H,21,22,23)/b10-3+
InChIKeyHJZICBMQXDGOHF-XCVCLJGOSA-N
MW357.32 g/mol
LogP3.94
Rot. Bonds6

About 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid

5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid (PubChem CID 139449136) has the molecular formula C18H13F2N3O3 and a molecular weight of 357.32 g/mol. Its IUPAC name is 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
PubChem CID139449136
Molecular FormulaC18H13F2N3O3
Molecular Weight357.32 g/mol
Exact Mass357.09
IUPAC Name5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1/C=C/c1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H13F2N3O3/c19-18(20)26-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(24)25)22-23-21-15/h1-10,18H,(H,24,25)(H,21,22,23)/b10-3+
InChIKeyHJZICBMQXDGOHF-XCVCLJGOSA-N
XLogP3.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid (CID 139449136) is 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1/C=C/c1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The InChIKey is HJZICBMQXDGOHF-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H13F2N3O3/c19-18(20)26-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(24)25)22-23-21-15/h1-10,18H,(H,24,25)(H,21,22,23)/b10-3+.
What are the key properties of 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid has a molecular weight of 357.32 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[4-(difluoromethoxy)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).