6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione

C12H14FN5O2 — CID 60869471

IUPAC6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione
SMILESNCCCN(c1cccc(F)c1)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14FN5O2/c13-8-3-1-4-9(7-8)18(6-2-5-14)10-11(19)15-12(20)17-16-10/h1,3-4,7H,2,5-6,14H2,(H2,15,17,19,20)
InChIKeyJTSNUTRDDVGEMZ-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.08
Rot. Bonds5

About 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione

6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 60869471) has the molecular formula C12H14FN5O2 and a molecular weight of 279.27 g/mol. Its IUPAC name is 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione
PubChem CID60869471
Molecular FormulaC12H14FN5O2
Molecular Weight279.27 g/mol
Exact Mass279.11
IUPAC Name6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione
SMILESNCCCN(c1cccc(F)c1)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14FN5O2/c13-8-3-1-4-9(7-8)18(6-2-5-14)10-11(19)15-12(20)17-16-10/h1,3-4,7H,2,5-6,14H2,(H2,15,17,19,20)
InChIKeyJTSNUTRDDVGEMZ-UHFFFAOYSA-N
XLogP0.08
TPSA107.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione (CID 60869471) is 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione is NCCCN(c1cccc(F)c1)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is JTSNUTRDDVGEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c13-8-3-1-4-9(7-8)18(6-2-5-14)10-11(19)15-12(20)17-16-10/h1,3-4,7H,2,5-6,14H2,(H2,15,17,19,20).
What are the key properties of 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione?
6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 279.27 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-(3-aminopropyl)-3-fluoroanilino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 60869471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).