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

C11H7ClF3N5O3 — CID 2206039

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H7ClF3N5O3/c12-6-1-2-8(7(3-6)11(13,14)15)17-9(21)4-19-5-16-10(18-19)20(22)23/h1-3,5H,4H2,(H,17,21)
InChIKeyBXDAKWCDOJFPEM-UHFFFAOYSA-N
MW349.66 g/mol
LogP2.50
Rot. Bonds4

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

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 2206039) has the molecular formula C11H7ClF3N5O3 and a molecular weight of 349.66 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID2206039
Molecular FormulaC11H7ClF3N5O3
Molecular Weight349.66 g/mol
Exact Mass349.02
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H7ClF3N5O3/c12-6-1-2-8(7(3-6)11(13,14)15)17-9(21)4-19-5-16-10(18-19)20(22)23/h1-3,5H,4H2,(H,17,21)
InChIKeyBXDAKWCDOJFPEM-UHFFFAOYSA-N
XLogP2.50
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 2206039) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is BXDAKWCDOJFPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N5O3/c12-6-1-2-8(7(3-6)11(13,14)15)17-9(21)4-19-5-16-10(18-19)20(22)23/h1-3,5H,4H2,(H,17,21).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 349.66 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 2206039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).