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

C14H16F3N5 — CID 112958954

IUPAC5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1cnnc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H16F3N5/c1-13(2,3)21-11-8-18-22-12(20-11)19-10-6-4-5-9(7-10)14(15,16)17/h4-8H,1-3H3,(H2,19,20,21,22)
InChIKeyXBZPIGNISJMDFG-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.84
Rot. Bonds3

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

5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112958954) has the molecular formula C14H16F3N5 and a molecular weight of 311.31 g/mol. Its IUPAC name is 5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112958954
Molecular FormulaC14H16F3N5
Molecular Weight311.31 g/mol
Exact Mass311.14
IUPAC Name5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1cnnc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H16F3N5/c1-13(2,3)21-11-8-18-22-12(20-11)19-10-6-4-5-9(7-10)14(15,16)17/h4-8H,1-3H3,(H2,19,20,21,22)
InChIKeyXBZPIGNISJMDFG-UHFFFAOYSA-N
XLogP3.84
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-propyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938432
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
5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968246
3-N-propyl-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112938631
5-N-(pyridin-3-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112952258
1-[3-[[5-(tert-butylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958956
3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966677
3-N-[(4-methylphenyl)methyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112948817
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954189
2-N-tert-butyl-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112924811
3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966338

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112958954) is 5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is CC(C)(C)Nc1cnnc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is XBZPIGNISJMDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5/c1-13(2,3)21-11-8-18-22-12(20-11)19-10-6-4-5-9(7-10)14(15,16)17/h4-8H,1-3H3,(H2,19,20,21,22).
What are the key properties of 5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 311.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).