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

C14H16F3N5O — CID 112943975

IUPAC3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1nncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H16F3N5O/c1-23-8-2-7-18-13-21-12(9-19-22-13)20-11-5-3-10(4-6-11)14(15,16)17/h3-6,9H,2,7-8H2,1H3,(H2,18,20,21,22)
InChIKeyIBUJBMKYPANPTF-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.08
Rot. Bonds7

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

3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112943975) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112943975
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1nncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H16F3N5O/c1-23-8-2-7-18-13-21-12(9-19-22-13)20-11-5-3-10(4-6-11)14(15,16)17/h3-6,9H,2,7-8H2,1H3,(H2,18,20,21,22)
InChIKeyIBUJBMKYPANPTF-UHFFFAOYSA-N
XLogP3.08
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,2,4-triazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 53494177
N-(3-ethoxypropyl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
CID 25461028
8-N-(2-aminoethyl)-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
CID 66584141
8-N-(3-methoxypropyl)-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
CID 89765089
8-N-[3-(dimethylamino)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
CID 89765442
3-N-(2-aminophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 118102083
3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 141386306
3-N-[(1R,2S)-2-aminocyclohexyl]-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 141386309
3-N-(2-aminophenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine;dichloromethane
CID 160579641
N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 172373894
N-(4-methylphenyl)-1,2,4-triazin-3-amine
CID 130015645
N-(3-methylphenyl)-1,2,4-triazin-3-amine
CID 130015648

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112943975) is 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is COCCCNc1nncc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is IBUJBMKYPANPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-23-8-2-7-18-13-21-12(9-19-22-13)20-11-5-3-10(4-6-11)14(15,16)17/h3-6,9H,2,7-8H2,1H3,(H2,18,20,21,22).
What are the key properties of 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 327.31 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).