4-(3,4-difluorophenyl)-5-trityl-2H-triazole

C27H19F2N3 — CID 54079883

IUPAC4-(3,4-difluorophenyl)-5-trityl-2H-triazole
SMILESFc1ccc(-c2n[nH]nc2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C27H19F2N3/c28-23-17-16-19(18-24(23)29)25-26(31-32-30-25)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-18H,(H,30,31,32)
InChIKeyMMIOXSASRZEGAS-UHFFFAOYSA-N
MW423.47 g/mol
LogP6.13
Rot. Bonds5

About 4-(3,4-difluorophenyl)-5-trityl-2H-triazole

4-(3,4-difluorophenyl)-5-trityl-2H-triazole (PubChem CID 54079883) has the molecular formula C27H19F2N3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-5-trityl-2H-triazole.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-5-trityl-2H-triazole
PubChem CID54079883
Molecular FormulaC27H19F2N3
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name4-(3,4-difluorophenyl)-5-trityl-2H-triazole
SMILESFc1ccc(-c2n[nH]nc2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C27H19F2N3/c28-23-17-16-19(18-24(23)29)25-26(31-32-30-25)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-18H,(H,30,31,32)
InChIKeyMMIOXSASRZEGAS-UHFFFAOYSA-N
XLogP6.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4,5-Diphenyl-1,2,3-triazole
CID 613500
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
Fluorophenyl-triazole
CID 129892511
4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole
CID 71498121
4-(Trifluoromethyl)-5-phenyl-1H-1,2,3-triazole
CID 100950776
4-phenyl-5-[3-(trifluoromethyl)phenyl]-2H-triazole
CID 153831717
4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole
CID 162410979
4-phenyl-5-[4-(trifluoromethyl)phenyl]-2H-triazole
CID 162411953
4-(tert-butyl)-5-(3-fluoro-4-methylphenyl)-1H-1,2,3-triazole
CID 168266159
4-(4-methylphenyl)-5-phenyl-2H-triazole
CID 14248857
4-benzyl-5-phenyl-2H-triazole
CID 90419782
4-phenyl-5-(1-phenylethenyl)-2H-triazole
CID 101859600

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-5-trityl-2H-triazole?
The IUPAC name of 4-(3,4-difluorophenyl)-5-trityl-2H-triazole (CID 54079883) is 4-(3,4-difluorophenyl)-5-trityl-2H-triazole.
What is the SMILES notation for 4-(3,4-difluorophenyl)-5-trityl-2H-triazole?
The canonical SMILES for 4-(3,4-difluorophenyl)-5-trityl-2H-triazole is Fc1ccc(-c2n[nH]nc2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1F.
What is the InChIKey of 4-(3,4-difluorophenyl)-5-trityl-2H-triazole?
The InChIKey is MMIOXSASRZEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3/c28-23-17-16-19(18-24(23)29)25-26(31-32-30-25)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-18H,(H,30,31,32).
What are the key properties of 4-(3,4-difluorophenyl)-5-trityl-2H-triazole?
4-(3,4-difluorophenyl)-5-trityl-2H-triazole has a molecular weight of 423.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-5-trityl-2H-triazole is sourced from PubChem (CID 54079883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).