5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile

C16H10F3N5O — CID 122478921

IUPAC5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C16H10F3N5O/c17-11-5-13(19)12(18)4-9(11)7-25-8-10-2-1-3-14(21-10)16-15(6-20)22-24-23-16/h1-5H,7-8H2,(H,22,23,24)
InChIKeyWCJQMFDEBIRJRI-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.87
Rot. Bonds5

About 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile

5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile (PubChem CID 122478921) has the molecular formula C16H10F3N5O and a molecular weight of 345.28 g/mol. Its IUPAC name is 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile
PubChem CID122478921
Molecular FormulaC16H10F3N5O
Molecular Weight345.28 g/mol
Exact Mass345.08
IUPAC Name5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COCc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C16H10F3N5O/c17-11-5-13(19)12(18)4-9(11)7-25-8-10-2-1-3-14(21-10)16-15(6-20)22-24-23-16/h1-5H,7-8H2,(H,22,23,24)
InChIKeyWCJQMFDEBIRJRI-UHFFFAOYSA-N
XLogP2.87
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile (CID 122478921) is 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(COCc2cc(F)c(F)cc2F)n1.
What is the InChIKey of 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile?
The InChIKey is WCJQMFDEBIRJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O/c17-11-5-13(19)12(18)4-9(11)7-25-8-10-2-1-3-14(21-10)16-15(6-20)22-24-23-16/h1-5H,7-8H2,(H,22,23,24).
What are the key properties of 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile?
5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile has a molecular weight of 345.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2,4,5-trifluorophenyl)methoxymethyl]-2-pyridinyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).