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

C13H16BrN5 — CID 112938854

IUPAC3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NC(C)C)n2)c(Br)c1
InChIInChI=1S/C13H16BrN5/c1-8(2)16-12-7-15-19-13(18-12)17-11-5-4-9(3)6-10(11)14/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeySLOBEOVIJWJIIZ-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.51
Rot. Bonds4

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

3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112938854) has the molecular formula C13H16BrN5 and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
PubChem CID112938854
Molecular FormulaC13H16BrN5
Molecular Weight322.21 g/mol
Exact Mass321.06
IUPAC Name3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(NC(C)C)n2)c(Br)c1
InChIInChI=1S/C13H16BrN5/c1-8(2)16-12-7-15-19-13(18-12)17-11-5-4-9(3)6-10(11)14/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeySLOBEOVIJWJIIZ-UHFFFAOYSA-N
XLogP3.51
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2-bromo-4-methylphenyl)-5-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969198
5-N-(2-bromo-4-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963784
3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938810
5-N-(2-bromo-4-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963444
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952596
3-N-(2-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952907
3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938870
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951966
5-N-(4-bromo-3-methylphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963098
5-N-propan-2-yl-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112938796
5-N-(3-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938979
N-(2-bromo-4-methylphenyl)-5-(3,4-dihydro-2H-quinolin-1-yl)-1,2,4-triazin-3-amine
CID 112962826

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (CID 112938854) is 3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(NC(C)C)n2)c(Br)c1.
What is the InChIKey of 3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is SLOBEOVIJWJIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5/c1-8(2)16-12-7-15-19-13(18-12)17-11-5-4-9(3)6-10(11)14/h4-8H,1-3H3,(H2,16,17,18,19).
What are the key properties of 3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 322.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).