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

C12H13Cl2N5 — CID 112938870

IUPAC3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCC(C)Nc1cnnc(Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H13Cl2N5/c1-7(2)16-11-6-15-19-12(18-11)17-10-4-3-8(13)5-9(10)14/h3-7H,1-2H3,(H2,16,17,18,19)
InChIKeySCQMJTVZAGRUFG-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.74
Rot. Bonds4

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

3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112938870) has the molecular formula C12H13Cl2N5 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
PubChem CID112938870
Molecular FormulaC12H13Cl2N5
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCC(C)Nc1cnnc(Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H13Cl2N5/c1-7(2)16-11-6-15-19-12(18-11)17-10-4-3-8(13)5-9(10)14/h3-7H,1-2H3,(H2,16,17,18,19)
InChIKeySCQMJTVZAGRUFG-UHFFFAOYSA-N
XLogP3.74
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938810
3-N-(2,4-dichlorophenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961614
5-N-(2,5-dichlorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939069
5-N-(2,4-dichlorophenyl)-3-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964133
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938875
3-N-(2,4-dichlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967110
3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938854
3-N-(2,4-dichlorophenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969085
5-N-propan-2-yl-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112938796
3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938721
3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950719
3-N-cyclohexyl-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942542

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (CID 112938870) is 3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is CC(C)Nc1cnnc(Nc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is SCQMJTVZAGRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5/c1-7(2)16-11-6-15-19-12(18-11)17-10-4-3-8(13)5-9(10)14/h3-7H,1-2H3,(H2,16,17,18,19).
What are the key properties of 3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 298.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).