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

C13H14F3N5O — CID 112943606

IUPAC3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCOCCNc1nncc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H14F3N5O/c1-22-7-6-17-12-20-11(8-18-21-12)19-10-5-3-2-4-9(10)13(14,15)16/h2-5,8H,6-7H2,1H3,(H2,17,19,20,21)
InChIKeyDJWFZMCZSADIBA-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.69
Rot. Bonds6

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

3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112943606) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112943606
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCOCCNc1nncc(Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C13H14F3N5O/c1-22-7-6-17-12-20-11(8-18-21-12)19-10-5-3-2-4-9(10)13(14,15)16/h2-5,8H,6-7H2,1H3,(H2,17,19,20,21)
InChIKeyDJWFZMCZSADIBA-UHFFFAOYSA-N
XLogP2.69
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-methoxyethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943601
3-N-[(4-chlorophenyl)methyl]-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950694
5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943949
5-N-(2-fluorophenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965397
3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963763
5-N-(2-propan-2-yloxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967777
5-N-(2,6-dimethylphenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943567
3-N-(3-methoxypropyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943940
3-N-(2,5-dimethoxyphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967972
5-N-(2-fluorophenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958765
2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112944023
5-N-(2,6-dimethylphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963679

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112943606) is 3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is COCCNc1nncc(Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is DJWFZMCZSADIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-22-7-6-17-12-20-11(8-18-21-12)19-10-5-3-2-4-9(10)13(14,15)16/h2-5,8H,6-7H2,1H3,(H2,17,19,20,21).
What are the key properties of 3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 313.28 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).