2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide

C11H8F3N5O4 — CID 60506875

IUPAC2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1ncn[nH]1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N5O4/c12-11(13,14)4-23-6-1-2-8(19(21)22)7(3-6)9(20)17-10-15-5-16-18-10/h1-3,5H,4H2,(H2,15,16,17,18,20)
InChIKeyDKBUZSFVSOQJHB-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.91
Rot. Bonds5

About 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide

2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 60506875) has the molecular formula C11H8F3N5O4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID60506875
Molecular FormulaC11H8F3N5O4
Molecular Weight331.21 g/mol
Exact Mass331.05
IUPAC Name2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1ncn[nH]1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N5O4/c12-11(13,14)4-23-6-1-2-8(19(21)22)7(3-6)9(20)17-10-15-5-16-18-10/h1-3,5H,4H2,(H2,15,16,17,18,20)
InChIKeyDKBUZSFVSOQJHB-UHFFFAOYSA-N
XLogP1.91
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
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'}

Analyze 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
N-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 60561957
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55741479
2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 55756714
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 119461243
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401203
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55933534
2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 55153172

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide (CID 60506875) is 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide is O=C(Nc1ncn[nH]1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is DKBUZSFVSOQJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O4/c12-11(13,14)4-23-6-1-2-8(19(21)22)7(3-6)9(20)17-10-15-5-16-18-10/h1-3,5H,4H2,(H2,15,16,17,18,20).
What are the key properties of 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide?
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 331.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 60506875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).