3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

C18H16F3N5 — CID 112963763

IUPAC3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(C)c1Nc1nncc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H16F3N5/c1-11-6-5-7-12(2)16(11)25-17-24-15(10-22-26-17)23-14-9-4-3-8-13(14)18(19,20)21/h3-10H,1-2H3,(H2,23,24,25,26)
InChIKeyJMORFWKRFXYYCV-UHFFFAOYSA-N
MW359.36 g/mol
LogP4.99
Rot. Bonds4

About 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine

3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112963763) has the molecular formula C18H16F3N5 and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112963763
Molecular FormulaC18H16F3N5
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC Name3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(C)c1Nc1nncc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H16F3N5/c1-11-6-5-7-12(2)16(11)25-17-24-15(10-22-26-17)23-14-9-4-3-8-13(14)18(19,20)21/h3-10H,1-2H3,(H2,23,24,25,26)
InChIKeyJMORFWKRFXYYCV-UHFFFAOYSA-N
XLogP4.99
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2,6-dimethylphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963679
3-N,5-N-bis(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963643
5-N-(2-fluorophenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965397
3-N-quinolin-8-yl-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968165
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961752
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
2-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968192
3-N-(2-bromophenyl)-5-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963698
1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968154
3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112943606
3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967972
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963744

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112963763) is 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is Cc1cccc(C)c1Nc1nncc(Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is JMORFWKRFXYYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5/c1-11-6-5-7-12(2)16(11)25-17-24-15(10-22-26-17)23-14-9-4-3-8-13(14)18(19,20)21/h3-10H,1-2H3,(H2,23,24,25,26).
What are the key properties of 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 359.36 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).