N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide

C9H4F4N4O — CID 107642769

IUPACN-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1c(F)c(F)cc(F)c1F)c1ncn[nH]1
InChIInChI=1S/C9H4F4N4O/c10-3-1-4(11)6(13)7(5(3)12)16-9(18)8-14-2-15-17-8/h1-2H,(H,16,18)(H,14,15,17)
InChIKeyIREFDXBRQZVDTO-UHFFFAOYSA-N
MW260.15 g/mol
LogP1.61
Rot. Bonds2

About N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide

N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 107642769) has the molecular formula C9H4F4N4O and a molecular weight of 260.15 g/mol. Its IUPAC name is N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID107642769
Molecular FormulaC9H4F4N4O
Molecular Weight260.15 g/mol
Exact Mass260.03
IUPAC NameN-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1c(F)c(F)cc(F)c1F)c1ncn[nH]1
InChIInChI=1S/C9H4F4N4O/c10-3-1-4(11)6(13)7(5(3)12)16-9(18)8-14-2-15-17-8/h1-2H,(H,16,18)(H,14,15,17)
InChIKeyIREFDXBRQZVDTO-UHFFFAOYSA-N
XLogP1.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide (CID 107642769) is N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1c(F)c(F)cc(F)c1F)c1ncn[nH]1.
What is the InChIKey of N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is IREFDXBRQZVDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4N4O/c10-3-1-4(11)6(13)7(5(3)12)16-9(18)8-14-2-15-17-8/h1-2H,(H,16,18)(H,14,15,17).
What are the key properties of N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide?
N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 260.15 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5,6-tetrafluorophenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 107642769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).