1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole

C13H14F3N3 — CID 72877794

IUPAC1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole
SMILESCCCCn1ncnc1Cc1ccc(F)c(F)c1F
InChIInChI=1S/C13H14F3N3/c1-2-3-6-19-11(17-8-18-19)7-9-4-5-10(14)13(16)12(9)15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyOSEGYNNBWBWKBL-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.09
Rot. Bonds5

About 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole

1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole (PubChem CID 72877794) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole
PubChem CID72877794
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole
SMILESCCCCn1ncnc1Cc1ccc(F)c(F)c1F
InChIInChI=1S/C13H14F3N3/c1-2-3-6-19-11(17-8-18-19)7-9-4-5-10(14)13(16)12(9)15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyOSEGYNNBWBWKBL-UHFFFAOYSA-N
XLogP3.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole (CID 72877794) is 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole is CCCCn1ncnc1Cc1ccc(F)c(F)c1F.
What is the InChIKey of 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole?
The InChIKey is OSEGYNNBWBWKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-2-3-6-19-11(17-8-18-19)7-9-4-5-10(14)13(16)12(9)15/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole?
1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole has a molecular weight of 269.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 72877794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).