4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

C13H11F3N6O3 — CID 36579381

IUPAC4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11F3N6O3/c14-13(15,16)11-19-12(21-20-11)18-10(23)6-1-4-8(17-7-2-3-7)9(5-6)22(24)25/h1,4-5,7,17H,2-3H2,(H2,18,19,20,21,23)
InChIKeyLVUCXTDXWQVWQV-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.56
Rot. Bonds5

About 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 36579381) has the molecular formula C13H11F3N6O3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID36579381
Molecular FormulaC13H11F3N6O3
Molecular Weight356.26 g/mol
Exact Mass356.08
IUPAC Name4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11F3N6O3/c14-13(15,16)11-19-12(21-20-11)18-10(23)6-1-4-8(17-7-2-3-7)9(5-6)22(24)25/h1,4-5,7,17H,2-3H2,(H2,18,19,20,21,23)
InChIKeyLVUCXTDXWQVWQV-UHFFFAOYSA-N
XLogP2.56
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.56
H-Bond Donors ≤ 53
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 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 36579381) is 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is LVUCXTDXWQVWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O3/c14-13(15,16)11-19-12(21-20-11)18-10(23)6-1-4-8(17-7-2-3-7)9(5-6)22(24)25/h1,4-5,7,17H,2-3H2,(H2,18,19,20,21,23).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 356.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 36579381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).