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

C19H18F3N5 — CID 112964921

IUPAC3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2cnnc(Nc3ccc(C(F)(F)F)cc3)n2)c(C)c1
InChIInChI=1S/C19H18F3N5/c1-11-8-12(2)17(13(3)9-11)25-16-10-23-27-18(26-16)24-15-6-4-14(5-7-15)19(20,21)22/h4-10H,1-3H3,(H2,24,25,26,27)
InChIKeyHMGACJCZEMBPMJ-UHFFFAOYSA-N
MW373.38 g/mol
LogP5.30
Rot. Bonds4

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

3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964921) has the molecular formula C19H18F3N5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964921
Molecular FormulaC19H18F3N5
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC Name3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2cnnc(Nc3ccc(C(F)(F)F)cc3)n2)c(C)c1
InChIInChI=1S/C19H18F3N5/c1-11-8-12(2)17(13(3)9-11)25-16-10-23-27-18(26-16)24-15-6-4-14(5-7-15)19(20,21)22/h4-10H,1-3H3,(H2,24,25,26,27)
InChIKeyHMGACJCZEMBPMJ-UHFFFAOYSA-N
XLogP5.30
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(3,4-dimethylphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963395
3-N-(4-fluorophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965641
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963483
4-[[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968264
5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967859
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964905
5-N-cyclopentyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941558
5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964970
3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964950
3-N-(2,4-difluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964941

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964921) is 3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2cnnc(Nc3ccc(C(F)(F)F)cc3)n2)c(C)c1.
What is the InChIKey of 3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is HMGACJCZEMBPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5/c1-11-8-12(2)17(13(3)9-11)25-16-10-23-27-18(26-16)24-15-6-4-14(5-7-15)19(20,21)22/h4-10H,1-3H3,(H2,24,25,26,27).
What are the key properties of 3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 373.38 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).