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

C11H8F3N5O4 — CID 36579760

IUPAC4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N5O4/c1-23-7-3-2-5(4-6(7)19(21)22)8(20)15-10-16-9(17-18-10)11(12,13)14/h2-4H,1H3,(H2,15,16,17,18,20)
InChIKeyWQIBQJYCIKIJKC-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.99
Rot. Bonds4

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

4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 36579760) has the molecular formula C11H8F3N5O4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID36579760
Molecular FormulaC11H8F3N5O4
Molecular Weight331.21 g/mol
Exact Mass331.05
IUPAC Name4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N5O4/c1-23-7-3-2-5(4-6(7)19(21)22)8(20)15-10-16-9(17-18-10)11(12,13)14/h2-4H,1H3,(H2,15,16,17,18,20)
InChIKeyWQIBQJYCIKIJKC-UHFFFAOYSA-N
XLogP1.99
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.99
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'}

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Related Compounds

1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2062299
4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 2340646
4-methoxy-3-nitro-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 718012
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
CID 693015
4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1315022
3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 116628641
3-amino-N-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 116629051
2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 134023076
(3-amino-4H-1,2,4-triazol-4-yl)(4-methoxy-3-nitrophenyl)methanone
CID 888401
4-methoxy-3-nitro-N-(2-propyl-2H-tetrazol-5-yl)benzamide
CID 893669
N-(2-ethyl-2H-tetrazol-5-yl)-4-methoxy-3-nitrobenzamide
CID 952800
N-(1-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide
CID 925617

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 36579760) is 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is COc1ccc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is WQIBQJYCIKIJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O4/c1-23-7-3-2-5(4-6(7)19(21)22)8(20)15-10-16-9(17-18-10)11(12,13)14/h2-4H,1H3,(H2,15,16,17,18,20).
What are the key properties of 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 331.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 36579760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).