N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide

C14H14F4N4O — CID 156612602

IUPACN-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCCn1nc(-c2ccc(F)cc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H14F4N4O/c1-2-3-8-22-13(20-12(23)14(16,17)18)19-11(21-22)9-4-6-10(15)7-5-9/h4-7H,2-3,8H2,1H3,(H,19,20,21,23)
InChIKeyWWHOSOMQECOFPX-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.39
Rot. Bonds5

About N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide

N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 156612602) has the molecular formula C14H14F4N4O and a molecular weight of 330.29 g/mol. Its IUPAC name is N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID156612602
Molecular FormulaC14H14F4N4O
Molecular Weight330.29 g/mol
Exact Mass330.11
IUPAC NameN-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCCn1nc(-c2ccc(F)cc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H14F4N4O/c1-2-3-8-22-13(20-12(23)14(16,17)18)19-11(21-22)9-4-6-10(15)7-5-9/h4-7H,2-3,8H2,1H3,(H,19,20,21,23)
InChIKeyWWHOSOMQECOFPX-UHFFFAOYSA-N
XLogP3.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide (CID 156612602) is N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide is CCCCn1nc(-c2ccc(F)cc2)nc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is WWHOSOMQECOFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N4O/c1-2-3-8-22-13(20-12(23)14(16,17)18)19-11(21-22)9-4-6-10(15)7-5-9/h4-7H,2-3,8H2,1H3,(H,19,20,21,23).
What are the key properties of N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 330.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 156612602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).