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

C11H7ClF3N5O3 — CID 1235118

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H7ClF3N5O3/c12-7-2-1-6(11(13,14)15)3-8(7)17-9(21)4-19-5-16-10(18-19)20(22)23/h1-3,5H,4H2,(H,17,21)
InChIKeyMXAJYGSMFXDTIF-UHFFFAOYSA-N
MW349.66 g/mol
LogP2.50
Rot. Bonds4

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 1235118) has the molecular formula C11H7ClF3N5O3 and a molecular weight of 349.66 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID1235118
Molecular FormulaC11H7ClF3N5O3
Molecular Weight349.66 g/mol
Exact Mass349.02
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H7ClF3N5O3/c12-7-2-1-6(11(13,14)15)3-8(7)17-9(21)4-19-5-16-10(18-19)20(22)23/h1-3,5H,4H2,(H,17,21)
InChIKeyMXAJYGSMFXDTIF-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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Related Compounds

N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732530
2-(3-nitro-1H-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 749657
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 2980866
N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3111024
N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3104819
N-(2,4-dichlorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749082
N-(3-chloro-2-methylphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 2258120
N-(2,3-dichlorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3111023
N-(2,5-dichlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 3501111
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 1521346
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 2206039

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 1235118) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is MXAJYGSMFXDTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N5O3/c12-7-2-1-6(11(13,14)15)3-8(7)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-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[2-chloro-5-(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-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 1235118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).