3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one

C17H14F3N5O5 — CID 136611259

IUPAC3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one
SMILESCOc1cc(-c2nnc(-c3c(C(F)(F)F)[nH]ccc3=O)n2C)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H14F3N5O5/c1-24-15(8-6-9(25(27)28)13(30-3)11(7-8)29-2)22-23-16(24)12-10(26)4-5-21-14(12)17(18,19)20/h4-7H,1-3H3,(H,21,26)
InChIKeyGDRSAYAIEKBMOK-UHFFFAOYSA-N
MW425.32 g/mol
LogP2.78
Rot. Bonds5

About 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one

3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 136611259) has the molecular formula C17H14F3N5O5 and a molecular weight of 425.32 g/mol. Its IUPAC name is 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID136611259
Molecular FormulaC17H14F3N5O5
Molecular Weight425.32 g/mol
Exact Mass425.09
IUPAC Name3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one
SMILESCOc1cc(-c2nnc(-c3c(C(F)(F)F)[nH]ccc3=O)n2C)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H14F3N5O5/c1-24-15(8-6-9(25(27)28)13(30-3)11(7-8)29-2)22-23-16(24)12-10(26)4-5-21-14(12)17(18,19)20/h4-7H,1-3H3,(H,21,26)
InChIKeyGDRSAYAIEKBMOK-UHFFFAOYSA-N
XLogP2.78
TPSA125.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one (CID 136611259) is 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one is COc1cc(-c2nnc(-c3c(C(F)(F)F)[nH]ccc3=O)n2C)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is GDRSAYAIEKBMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O5/c1-24-15(8-6-9(25(27)28)13(30-3)11(7-8)29-2)22-23-16(24)12-10(26)4-5-21-14(12)17(18,19)20/h4-7H,1-3H3,(H,21,26).
What are the key properties of 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one?
3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 425.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 136611259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).