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

C13H16FN5 — CID 112941003

IUPAC3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2cccc(F)c2)n1
InChIInChI=1S/C13H16FN5/c1-3-9(2)16-13-18-12(8-15-19-13)17-11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyPWNWVWSFFWMPQB-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.96
Rot. Bonds5

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

3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112941003) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112941003
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2cccc(F)c2)n1
InChIInChI=1S/C13H16FN5/c1-3-9(2)16-13-18-12(8-15-19-13)17-11-6-4-5-10(14)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyPWNWVWSFFWMPQB-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

5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940810
3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940958
3-N-butan-2-yl-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940945
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940963
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947826
3-N-(2-ethyl-6-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112964591
3-N-butan-2-yl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940943
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
5-N-(3-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938979
3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969073
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112941003) is 3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is CCC(C)Nc1nncc(Nc2cccc(F)c2)n1.
What is the InChIKey of 3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PWNWVWSFFWMPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c1-3-9(2)16-13-18-12(8-15-19-13)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 3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-butan-2-yl-5-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 3-N-butan-2-yl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112941003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).