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

C18H16F3N5O2 — CID 112967972

IUPAC3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2nncc(Nc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C18H16F3N5O2/c1-27-11-7-8-15(28-2)14(9-11)24-17-25-16(10-22-26-17)23-13-6-4-3-5-12(13)18(19,20)21/h3-10H,1-2H3,(H2,23,24,25,26)
InChIKeyHCRDVXMVPUHYDZ-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.39
Rot. Bonds6

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

3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112967972) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112967972
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(OC)c(Nc2nncc(Nc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C18H16F3N5O2/c1-27-11-7-8-15(28-2)14(9-11)24-17-25-16(10-22-26-17)23-13-6-4-3-5-12(13)18(19,20)21/h3-10H,1-2H3,(H2,23,24,25,26)
InChIKeyHCRDVXMVPUHYDZ-UHFFFAOYSA-N
XLogP4.39
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(2,5-dimethoxyphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967814
3-N-tert-butyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959071
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
5-N-(2-fluorophenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965397
3-N-(2,4-dimethoxyphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967673
5-N-(2,4-dimethoxyphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961888
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967106
3-N-(2,5-dimethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967854
3-N-cyclopropyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939419
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967373
5-N-(2,5-dimethoxyphenyl)-3-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967620
5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967945

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112967972) is 3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is COc1ccc(OC)c(Nc2nncc(Nc3ccccc3C(F)(F)F)n2)c1.
What is the InChIKey of 3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is HCRDVXMVPUHYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-27-11-7-8-15(28-2)14(9-11)24-17-25-16(10-22-26-17)23-13-6-4-3-5-12(13)18(19,20)21/h3-10H,1-2H3,(H2,23,24,25,26).
What are the key properties of 3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 391.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).