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

C15H18F3N5 — CID 112960083

IUPAC5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H18F3N5/c1-3-4-9-23(2)13-10-19-22-14(21-13)20-12-7-5-11(6-8-12)15(16,17)18/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyBNFWNYBRXSCVTC-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.87
Rot. Bonds6

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

5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112960083) has the molecular formula C15H18F3N5 and a molecular weight of 325.34 g/mol. Its IUPAC name is 5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112960083
Molecular FormulaC15H18F3N5
Molecular Weight325.34 g/mol
Exact Mass325.15
IUPAC Name5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H18F3N5/c1-3-4-9-23(2)13-10-19-22-14(21-13)20-12-7-5-11(6-8-12)15(16,17)18/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyBNFWNYBRXSCVTC-UHFFFAOYSA-N
XLogP3.87
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112960083) is 5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is CCCCN(C)c1cnnc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is BNFWNYBRXSCVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5/c1-3-4-9-23(2)13-10-19-22-14(21-13)20-12-7-5-11(6-8-12)15(16,17)18/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22).
What are the key properties of 5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 325.34 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-5-N-methyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112960083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).