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

C16H12Cl3N5 — CID 112966363

IUPAC3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nncc(Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C16H12Cl3N5/c1-9-2-3-10(17)6-13(9)22-16-23-15(8-20-24-16)21-14-7-11(18)4-5-12(14)19/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyQBABRJUEFYLELV-UHFFFAOYSA-N
MW380.67 g/mol
LogP5.63
Rot. Bonds4

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

3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966363) has the molecular formula C16H12Cl3N5 and a molecular weight of 380.67 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966363
Molecular FormulaC16H12Cl3N5
Molecular Weight380.67 g/mol
Exact Mass379.02
IUPAC Name3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nncc(Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C16H12Cl3N5/c1-9-2-3-10(17)6-13(9)22-16-23-15(8-20-24-16)21-14-7-11(18)4-5-12(14)19/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyQBABRJUEFYLELV-UHFFFAOYSA-N
XLogP5.63
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966307
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
5-N-(2,5-dichlorophenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963627
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963744
5-N-(5-chloro-2-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963575
5-N-(4-chloro-2-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963232
3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959054
3-N-(5-chloro-2-methylphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964619
5-N-(2,5-dichlorophenyl)-3-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965518
5-N-(5-chloro-2-methylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966270

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112966363) is 3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Cl)cc1Nc1nncc(Nc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QBABRJUEFYLELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N5/c1-9-2-3-10(17)6-13(9)22-16-23-15(8-20-24-16)21-14-7-11(18)4-5-12(14)19/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 380.67 g/mol, XLogP of 5.63, 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-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).