5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

C16H13F3N6 — CID 112952258

IUPAC5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cccc(Nc2nncc(NCc3cccnc3)n2)c1
InChIInChI=1S/C16H13F3N6/c17-16(18,19)12-4-1-5-13(7-12)23-15-24-14(10-22-25-15)21-9-11-3-2-6-20-8-11/h1-8,10H,9H2,(H2,21,23,24,25)
InChIKeyQLHFYYYWYIGJNH-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.64
Rot. Bonds5

About 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112952258) has the molecular formula C16H13F3N6 and a molecular weight of 346.32 g/mol. Its IUPAC name is 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112952258
Molecular FormulaC16H13F3N6
Molecular Weight346.32 g/mol
Exact Mass346.12
IUPAC Name5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESFC(F)(F)c1cccc(Nc2nncc(NCc3cccnc3)n2)c1
InChIInChI=1S/C16H13F3N6/c17-16(18,19)12-4-1-5-13(7-12)23-15-24-14(10-22-25-15)21-9-11-3-2-6-20-8-11/h1-8,10H,9H2,(H2,21,23,24,25)
InChIKeyQLHFYYYWYIGJNH-UHFFFAOYSA-N
XLogP3.64
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(3-methoxyphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952247
5-N-propyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938432
N-[3-[[5-(pyridin-3-ylmethylamino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112952262
5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958954
3-N-[(4-methylphenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112948817
3-N-[(4-chlorophenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950695
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954189
3-N-(2,4-difluorophenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952290
5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112952291
5-N-(3,4-difluorophenyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968245
5-N-cyclopropyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112939226
3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952287

Frequently Asked Questions

What is the IUPAC name of 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112952258) is 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is FC(F)(F)c1cccc(Nc2nncc(NCc3cccnc3)n2)c1.
What is the InChIKey of 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QLHFYYYWYIGJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6/c17-16(18,19)12-4-1-5-13(7-12)23-15-24-14(10-22-25-15)21-9-11-3-2-6-20-8-11/h1-8,10H,9H2,(H2,21,23,24,25).
What are the key properties of 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 346.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).