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

C18H17Cl2N5 — CID 112964887

IUPAC5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccc(Nc2nncc(Nc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C18H17Cl2N5/c1-11(2)12-6-8-13(9-7-12)22-18-24-16(10-21-25-18)23-15-5-3-4-14(19)17(15)20/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyAKPONLSCRRESEY-UHFFFAOYSA-N
MW374.28 g/mol
LogP5.79
Rot. Bonds5

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

5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964887) has the molecular formula C18H17Cl2N5 and a molecular weight of 374.28 g/mol. Its IUPAC name is 5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964887
Molecular FormulaC18H17Cl2N5
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Name5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccc(Nc2nncc(Nc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C18H17Cl2N5/c1-11(2)12-6-8-13(9-7-12)22-18-24-16(10-21-25-18)23-15-5-3-4-14(19)17(15)20/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyAKPONLSCRRESEY-UHFFFAOYSA-N
XLogP5.79
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2,3-dichlorophenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964816
methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968762
3-N-(3-chlorophenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965982
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
5-N-(2-propan-2-yloxyphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964848
3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964617
5-N-(2,3-dichlorophenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969609
1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968374
3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964667
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950390
2-[[5-(4-propan-2-ylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112964820
5-N-(3,4-dimethylphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963308

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964887) is 5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is CC(C)c1ccc(Nc2nncc(Nc3cccc(Cl)c3Cl)n2)cc1.
What is the InChIKey of 5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is AKPONLSCRRESEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5/c1-11(2)12-6-8-13(9-7-12)22-18-24-16(10-21-25-18)23-15-5-3-4-14(19)17(15)20/h3-11H,1-2H3,(H2,22,23,24,25).
What are the key properties of 5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 374.28 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).