3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine

C16H13Cl2N5 — CID 112965997

IUPAC3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nncc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13Cl2N5/c1-10-2-3-12(18)8-14(10)21-16-22-15(9-19-23-16)20-13-6-4-11(17)5-7-13/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyHQLYBFTXWJEMCQ-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.97
Rot. Bonds4

About 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine

3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965997) has the molecular formula C16H13Cl2N5 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965997
Molecular FormulaC16H13Cl2N5
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC Name3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nncc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H13Cl2N5/c1-10-2-3-12(18)8-14(10)21-16-22-15(9-19-23-16)20-13-6-4-11(17)5-7-13/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyHQLYBFTXWJEMCQ-UHFFFAOYSA-N
XLogP4.97
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966363
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963144
5-N-(5-chloro-2-methylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966270
5-N-(5-chloro-2-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963575
4-[[5-(5-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112966314
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966307
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963744
3-N-(5-chloro-2-methylphenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966338
5-N-(4-chloro-2-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963232
5-N-(3,4-dichlorophenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963281

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112965997) is 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Cl)cc1Nc1nncc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is HQLYBFTXWJEMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5/c1-10-2-3-12(18)8-14(10)21-16-22-15(9-19-23-16)20-13-6-4-11(17)5-7-13/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 346.22 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).