N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C11H9F3N4O3 — CID 136794900

IUPACN-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(NC(CO)c1cc(F)c(F)c(F)c1)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H9F3N4O3/c12-5-1-4(2-6(13)8(5)14)7(3-19)15-10(20)9-16-11(21)18-17-9/h1-2,7,19H,3H2,(H,15,20)(H2,16,17,18,21)
InChIKeyNGLBJBNVNBOAQS-UHFFFAOYSA-N
MW302.21 g/mol
LogP-0.02
Rot. Bonds4

About N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 136794900) has the molecular formula C11H9F3N4O3 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID136794900
Molecular FormulaC11H9F3N4O3
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC NameN-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(NC(CO)c1cc(F)c(F)c(F)c1)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H9F3N4O3/c12-5-1-4(2-6(13)8(5)14)7(3-19)15-10(20)9-16-11(21)18-17-9/h1-2,7,19H,3H2,(H,15,20)(H2,16,17,18,21)
InChIKeyNGLBJBNVNBOAQS-UHFFFAOYSA-N
XLogP-0.02
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 136794900) is N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is O=C(NC(CO)c1cc(F)c(F)c(F)c1)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is NGLBJBNVNBOAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3/c12-5-1-4(2-6(13)8(5)14)7(3-19)15-10(20)9-16-11(21)18-17-9/h1-2,7,19H,3H2,(H,15,20)(H2,16,17,18,21).
What are the key properties of N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 302.21 g/mol, XLogP of -0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136794900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).