N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H9ClF3N5O4 — CID 51119176

IUPACN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C12H9ClF3N5O4/c13-7-1-2-9(25-5-12(14,15)16)8(3-7)18-10(22)4-20-6-17-11(19-20)21(23)24/h1-3,6H,4-5H2,(H,18,22)
InChIKeyUHSYTHMSKYSBBG-UHFFFAOYSA-N
MW379.68 g/mol
LogP2.42
Rot. Bonds6

About N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 51119176) has the molecular formula C12H9ClF3N5O4 and a molecular weight of 379.68 g/mol. Its IUPAC name is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID51119176
Molecular FormulaC12H9ClF3N5O4
Molecular Weight379.68 g/mol
Exact Mass379.03
IUPAC NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C12H9ClF3N5O4/c13-7-1-2-9(25-5-12(14,15)16)8(3-7)18-10(22)4-20-6-17-11(19-20)21(23)24/h1-3,6H,4-5H2,(H,18,22)
InChIKeyUHSYTHMSKYSBBG-UHFFFAOYSA-N
XLogP2.42
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 51119176) is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Cl)ccc1OCC(F)(F)F.
What is the InChIKey of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is UHSYTHMSKYSBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5O4/c13-7-1-2-9(25-5-12(14,15)16)8(3-7)18-10(22)4-20-6-17-11(19-20)21(23)24/h1-3,6H,4-5H2,(H,18,22).
What are the key properties of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 379.68 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 51119176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).