[5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone

C17H16F2N6O — CID 52948550

IUPAC[5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone
SMILESCN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H16F2N6O/c1-24(2)11-8-6-10(7-9-11)21-17-22-16(20)25(23-17)15(26)14-12(18)4-3-5-13(14)19/h3-9H,1-2H3,(H3,20,21,22,23)
InChIKeyZGFGFQUPXGGIOJ-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.64
Rot. Bonds4

About [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone

[5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone (PubChem CID 52948550) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone
PubChem CID52948550
Molecular FormulaC17H16F2N6O
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name[5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone
SMILESCN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIInChI=1S/C17H16F2N6O/c1-24(2)11-8-6-10(7-9-11)21-17-22-16(20)25(23-17)15(26)14-12(18)4-3-5-13(14)19/h3-9H,1-2H3,(H3,20,21,22,23)
InChIKeyZGFGFQUPXGGIOJ-UHFFFAOYSA-N
XLogP2.64
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone (CID 52948550) is [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone is CN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1.
What is the InChIKey of [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is ZGFGFQUPXGGIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O/c1-24(2)11-8-6-10(7-9-11)21-17-22-16(20)25(23-17)15(26)14-12(18)4-3-5-13(14)19/h3-9H,1-2H3,(H3,20,21,22,23).
What are the key properties of [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone?
[5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 358.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-[4-(dimethylamino)anilino]-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 52948550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).