3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine

C15H12F2N6 — CID 112952290

IUPAC3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(NCc3cccnc3)n2)c(F)c1
InChIInChI=1S/C15H12F2N6/c16-11-3-4-13(12(17)6-11)21-15-22-14(9-20-23-15)19-8-10-2-1-5-18-7-10/h1-7,9H,8H2,(H2,19,21,22,23)
InChIKeyKGVRKXQFUDCTQP-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.90
Rot. Bonds5

About 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine

3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952290) has the molecular formula C15H12F2N6 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952290
Molecular FormulaC15H12F2N6
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Name3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2nncc(NCc3cccnc3)n2)c(F)c1
InChIInChI=1S/C15H12F2N6/c16-11-3-4-13(12(17)6-11)21-15-22-14(9-20-23-15)19-8-10-2-1-5-18-7-10/h1-7,9H,8H2,(H2,19,21,22,23)
InChIKeyKGVRKXQFUDCTQP-UHFFFAOYSA-N
XLogP2.90
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956373
3-N-(2,4-difluorophenyl)-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948007
3-N,5-N-bis(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969398
3-N-[(2-fluorophenyl)methyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112949707
3-N-(3-methoxyphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952247
3-N-(2-fluorophenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952545
5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952258
5-N-(2,4-difluorophenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948848
3-N-(3-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949989
3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112940492
5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112952291
3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952303

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952290) is 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2nncc(NCc3cccnc3)n2)c(F)c1.
What is the InChIKey of 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KGVRKXQFUDCTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N6/c16-11-3-4-13(12(17)6-11)21-15-22-14(9-20-23-15)19-8-10-2-1-5-18-7-10/h1-7,9H,8H2,(H2,19,21,22,23).
What are the key properties of 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 314.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).