5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine

C13H16FN5 — CID 112940810

IUPAC5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1cnnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C13H16FN5/c1-3-9(2)16-12-8-15-19-13(18-12)17-11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyPPNCCNZSVFXMIP-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.96
Rot. Bonds5

About 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine

5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940810) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940810
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1cnnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C13H16FN5/c1-3-9(2)16-12-8-15-19-13(18-12)17-11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyPPNCCNZSVFXMIP-UHFFFAOYSA-N
XLogP2.96
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941003
3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine
CID 112940816
5-N-butan-2-yl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112940818
5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940808
3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940958
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
5-N-butan-2-yl-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940784
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033
3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969073
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112964591
5-N-butan-2-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940757

Frequently Asked Questions

What is the IUPAC name of 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112940810) is 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is CCC(C)Nc1cnnc(Nc2cccc(F)c2)n1.
What is the InChIKey of 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PPNCCNZSVFXMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c1-3-9(2)16-12-8-15-19-13(18-12)17-11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 261.30 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).