3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine

C16H12Cl3N5 — CID 112950719

IUPAC3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CNc2nncc(Nc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C16H12Cl3N5/c17-11-3-1-10(2-4-11)8-20-16-23-15(9-21-24-16)22-14-6-5-12(18)7-13(14)19/h1-7,9H,8H2,(H2,20,22,23,24)
InChIKeyMJWGQYVYFFEKEC-UHFFFAOYSA-N
MW380.67 g/mol
LogP5.19
Rot. Bonds5

About 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine

3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950719) has the molecular formula C16H12Cl3N5 and a molecular weight of 380.67 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950719
Molecular FormulaC16H12Cl3N5
Molecular Weight380.67 g/mol
Exact Mass379.02
IUPAC Name3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(CNc2nncc(Nc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C16H12Cl3N5/c17-11-3-1-10(2-4-11)8-20-16-23-15(9-21-24-16)22-14-6-5-12(18)7-13(14)19/h1-7,9H,8H2,(H2,20,22,23,24)
InChIKeyMJWGQYVYFFEKEC-UHFFFAOYSA-N
XLogP5.19
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950656
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951241
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951247
3-N-[(4-chlorophenyl)methyl]-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950694
5-N-(2,4-dichlorophenyl)-3-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953615
5-N-(2,4-dichlorophenyl)-3-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964133
3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950686
5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948462
3-N-(2,4-dichlorophenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961614
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938721

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112950719) is 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine is Clc1ccc(CNc2nncc(Nc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MJWGQYVYFFEKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N5/c17-11-3-1-10(2-4-11)8-20-16-23-15(9-21-24-16)22-14-6-5-12(18)7-13(14)19/h1-7,9H,8H2,(H2,20,22,23,24).
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 380.67 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).