6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione

C11H17F3N4O3 — CID 68812903

IUPAC6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(NCCCO)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C11H17F3N4O3/c1-17-9(20)8(15-5-3-7-19)16-18(10(17)21)6-2-4-11(12,13)14/h19H,2-7H2,1H3,(H,15,16)
InChIKeyMBCQUGDOBRILTQ-UHFFFAOYSA-N
MW310.28 g/mol
LogP0.08
Rot. Bonds7

About 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione

6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione (PubChem CID 68812903) has the molecular formula C11H17F3N4O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
PubChem CID68812903
Molecular FormulaC11H17F3N4O3
Molecular Weight310.28 g/mol
Exact Mass310.13
IUPAC Name6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(NCCCO)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C11H17F3N4O3/c1-17-9(20)8(15-5-3-7-19)16-18(10(17)21)6-2-4-11(12,13)14/h19H,2-7H2,1H3,(H,15,16)
InChIKeyMBCQUGDOBRILTQ-UHFFFAOYSA-N
XLogP0.08
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-heptyl-6-[(3-hydroxy-propyl)-(4,4,4-trifluoro-butyl)-amino]-4-methyl-2H-[1,2,4]triazine-3,5-dione
CID 59298834
6-(2-Hydroxy-ethylamino)-2,4-bis-(4,4,4-trifluoro-butyl)-2H-[1,2,4]triazine-3,5-dione
CID 59298840
4-Heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
CID 68811737
6-(3-Hydroxypropylamino)-2-methyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
CID 68813132
4-Methyl-6-piperazin-1-yl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
CID 124152031
2,4-Dimethyl-6-(3,3,3-trifluoropropylamino)-1,2,4-triazine-3,5-dione
CID 55175527
2,4-Dimethyl-6-(4,4,4-trifluorobutylamino)-1,2,4-triazine-3,5-dione
CID 79040966
6-[(3,3-Difluoro-2-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 103731299
6-[(2,2-Difluoro-3-hydroxypropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 104858614
2,4-Dimethyl-6-(5,5,5-trifluoropentylamino)-1,2,4-triazine-3,5-dione
CID 115486540
6-(3-Hydroxypropylamino)-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 43410460
2-Heptyl-6-(3-hydroxypropylamino)-4-methyl-1,2,4-triazine-3,5-dione
CID 68811688

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione (CID 68812903) is 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione is Cn1c(=O)c(NCCCO)nn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
The InChIKey is MBCQUGDOBRILTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O3/c1-17-9(20)8(15-5-3-7-19)16-18(10(17)21)6-2-4-11(12,13)14/h19H,2-7H2,1H3,(H,15,16).
What are the key properties of 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione?
6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione has a molecular weight of 310.28 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropylamino)-4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68812903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).