3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine

C18H20N6O — CID 112967216

IUPAC3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(Nc2cnnc(Nc3ccc(N(C)C)cc3)n2)c1
InChIInChI=1S/C18H20N6O/c1-24(2)15-9-7-13(8-10-15)21-18-22-17(12-19-23-18)20-14-5-4-6-16(11-14)25-3/h4-12H,1-3H3,(H2,20,21,22,23)
InChIKeyMHPRAEVXIFKNKI-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.43
Rot. Bonds6

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

3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112967216) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112967216
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(Nc2cnnc(Nc3ccc(N(C)C)cc3)n2)c1
InChIInChI=1S/C18H20N6O/c1-24(2)15-9-7-13(8-10-15)21-18-22-17(12-19-23-18)20-14-5-4-6-16(11-14)25-3/h4-12H,1-3H3,(H2,20,21,22,23)
InChIKeyMHPRAEVXIFKNKI-UHFFFAOYSA-N
XLogP3.43
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-N-[4-(diethylamino)phenyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967283
5-N-(3,4-dimethoxyphenyl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967269
3-N-(3,4-dimethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967203
5-N-(4-ethylphenyl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964173
methyl 3-[[3-[4-(dimethylamino)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968667
5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967945
3-N-(3-methoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967266
3-N-(4-ethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967197
3-N-[4-(dimethylamino)phenyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963520
5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966989
N-[3-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112967341
3-N-(2,5-dimethylphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963240

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112967216) is 3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1cccc(Nc2cnnc(Nc3ccc(N(C)C)cc3)n2)c1.
What is the InChIKey of 3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MHPRAEVXIFKNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-24(2)15-9-7-13(8-10-15)21-18-22-17(12-19-23-18)20-14-5-4-6-16(11-14)25-3/h4-12H,1-3H3,(H2,20,21,22,23).
What are the key properties of 3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 336.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).