1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile

C16H7F5N4 — CID 11695985

IUPAC1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H7F5N4/c17-11-10(12(18)14(20)15(21)13(11)19)16-9(6-22)23-24-25(16)7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyVQEJDJMKGJFDMO-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.56
Rot. Bonds3

About 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile

1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile (PubChem CID 11695985) has the molecular formula C16H7F5N4 and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile
PubChem CID11695985
Molecular FormulaC16H7F5N4
Molecular Weight350.25 g/mol
Exact Mass350.06
IUPAC Name1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H7F5N4/c17-11-10(12(18)14(20)15(21)13(11)19)16-9(6-22)23-24-25(16)7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyVQEJDJMKGJFDMO-UHFFFAOYSA-N
XLogP3.56
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile (CID 11695985) is 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile is N#Cc1nnn(Cc2ccccc2)c1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile?
The InChIKey is VQEJDJMKGJFDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F5N4/c17-11-10(12(18)14(20)15(21)13(11)19)16-9(6-22)23-24-25(16)7-8-4-2-1-3-5-8/h1-5H,7H2.
What are the key properties of 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile?
1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile has a molecular weight of 350.25 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 11695985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).