3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine

C14H13BrN6O — CID 112967058

IUPAC3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(Nc3ccc(C)c(Br)c3)n2)no1
InChIInChI=1S/C14H13BrN6O/c1-8-3-4-10(6-11(8)15)17-14-19-13(7-16-20-14)18-12-5-9(2)22-21-12/h3-7H,1-2H3,(H2,17,18,19,20,21)
InChIKeyPVEDZGDCMFAJDS-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.73
Rot. Bonds4

About 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine

3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 112967058) has the molecular formula C14H13BrN6O and a molecular weight of 361.20 g/mol. Its IUPAC name is 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
PubChem CID112967058
Molecular FormulaC14H13BrN6O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC Name3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2cnnc(Nc3ccc(C)c(Br)c3)n2)no1
InChIInChI=1S/C14H13BrN6O/c1-8-3-4-10(6-11(8)15)17-14-19-13(7-16-20-14)18-12-5-9(2)22-21-12/h3-7H,1-2H3,(H2,17,18,19,20,21)
InChIKeyPVEDZGDCMFAJDS-UHFFFAOYSA-N
XLogP3.73
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112968881
3-N-(3-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967056
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033
5-N-(2-bromophenyl)-3-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112969146
3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965707
6-N-(3-bromo-4-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112866108
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
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-(3-bromo-4-methylphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964001
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
3-N-(5-methyl-1,2-oxazol-3-yl)-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961841

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine (CID 112967058) is 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine is Cc1cc(Nc2cnnc(Nc3ccc(C)c(Br)c3)n2)no1.
What is the InChIKey of 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PVEDZGDCMFAJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O/c1-8-3-4-10(6-11(8)15)17-14-19-13(7-16-20-14)18-12-5-9(2)22-21-12/h3-7H,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine?
3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine has a molecular weight of 361.20 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromo-4-methylphenyl)-5-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).