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

C15H17N7O — CID 112968881

IUPAC3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(Nc3ccc(N(C)C)cc3)n2)no1
InChIInChI=1S/C15H17N7O/c1-10-8-13(21-23-10)18-14-9-16-20-15(19-14)17-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,18,19,20,21)
InChIKeyXTLNDSYTEHKQQD-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.72
Rot. Bonds5

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

3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112968881) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112968881
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(Nc3ccc(N(C)C)cc3)n2)no1
InChIInChI=1S/C15H17N7O/c1-10-8-13(21-23-10)18-14-9-16-20-15(19-14)17-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,18,19,20,21)
InChIKeyXTLNDSYTEHKQQD-UHFFFAOYSA-N
XLogP2.72
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-N-(4-methoxyphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967457
3-N-[4-(dimethylamino)phenyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963520
3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112967058
5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966989
5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968246
3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967216
3-N-[4-(dimethylamino)phenyl]-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967686
5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967945
3-N-(5-methyl-1,2-oxazol-3-yl)-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961841
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
methyl 3-[[5-[(5-methyl-1,2-oxazol-3-yl)amino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112968719
3-N-cyclopropyl-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112939479

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine (CID 112968881) is 3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine is Cc1cc(Nc2cnnc(Nc3ccc(N(C)C)cc3)n2)no1.
What is the InChIKey of 3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XTLNDSYTEHKQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-10-8-13(21-23-10)18-14-9-16-20-15(19-14)17-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,18,19,20,21).
What are the key properties of 3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 311.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(dimethylamino)phenyl]-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112968881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).