3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine

C14H17F2N5 — CID 112960230

IUPAC3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1nncc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C14H17F2N5/c1-3-4-7-21(2)14-19-13(9-17-20-14)18-12-6-5-10(15)8-11(12)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19,20)
InChIKeyVYKQBMMVJIXAES-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.13
Rot. Bonds6

About 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine

3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112960230) has the molecular formula C14H17F2N5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112960230
Molecular FormulaC14H17F2N5
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1nncc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C14H17F2N5/c1-3-4-7-21(2)14-19-13(9-17-20-14)18-12-6-5-10(15)8-11(12)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19,20)
InChIKeyVYKQBMMVJIXAES-UHFFFAOYSA-N
XLogP3.13
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine (CID 112960230) is 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine is CCCCN(C)c1nncc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is VYKQBMMVJIXAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5/c1-3-4-7-21(2)14-19-13(9-17-20-14)18-12-6-5-10(15)8-11(12)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19,20).
What are the key properties of 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 293.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112960230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).