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

C12H14FN5O2 — CID 60871591

IUPAC6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione
SMILESNCCCN(c1ccc(F)cc1)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14FN5O2/c13-8-2-4-9(5-3-8)18(7-1-6-14)10-11(19)15-12(20)17-16-10/h2-5H,1,6-7,14H2,(H2,15,17,19,20)
InChIKeyWUBNUFFQTYWFRH-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.08
Rot. Bonds5

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

6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 60871591) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is 6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione
PubChem CID60871591
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Name6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione
SMILESNCCCN(c1ccc(F)cc1)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H14FN5O2/c13-8-2-4-9(5-3-8)18(7-1-6-14)10-11(19)15-12(20)17-16-10/h2-5H,1,6-7,14H2,(H2,15,17,19,20)
InChIKeyWUBNUFFQTYWFRH-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 ≤ 500279.28
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]-2H-1,2,4-triazine-3,5-dione
CID 15229544
6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-2H-1,2,4-triazine-3,5-dione
CID 15229548
N-(4-fluorophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17408121
N-(3-fluorophenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 17502665
2-[7-(4-fluoroanilino)-3-oxo[1,2,4]triazolo[4,3-a]pyrimidin-2(3H)-yl]-N~1~-propylacetamide
CID 49667186
N-(4-Fluorophenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-2-YL}acetamide
CID 91906305
N-(3-Fluorophenyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-2-YL}acetamide
CID 91906319
N-allyl-2-(8-(4-fluorophenyl)-3,4-dioxo-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl)acetamide
CID 16898179
7-(3,4-difluorophenyl)-2H,3H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
CID 46506948
N-(4-fluorophenyl)-2-[8-[methyl(propyl)amino]-3-oxo[1,2,4]triazolo[4,3-a]pyrazin-2(3H)-yl]acetamide
CID 49663441
7-(4-fluorophenyl)-2H,3H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
CID 53298827
2-(7-ethyl-3,8-dioxo-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-2(3H)-yl)-N-(3-fluorophenyl)acetamide
CID 75528607

Frequently Asked Questions

What is the IUPAC name of 6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione (CID 60871591) is 6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione is NCCCN(c1ccc(F)cc1)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is WUBNUFFQTYWFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c13-8-2-4-9(5-3-8)18(7-1-6-14)10-11(19)15-12(20)17-16-10/h2-5H,1,6-7,14H2,(H2,15,17,19,20).
What are the key properties of 6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione?
6-[N-(3-aminopropyl)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 279.28 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)-4-fluoroanilino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 60871591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).