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

C18H18ClN5 — CID 112964165

IUPAC3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2cnnc(Nc3ccc(Cl)cc3C)n2)cc1
InChIInChI=1S/C18H18ClN5/c1-3-13-4-7-15(8-5-13)21-17-11-20-24-18(23-17)22-16-9-6-14(19)10-12(16)2/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyDXMJQTULKWKYSN-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.88
Rot. Bonds5

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

3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964165) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964165
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2cnnc(Nc3ccc(Cl)cc3C)n2)cc1
InChIInChI=1S/C18H18ClN5/c1-3-13-4-7-15(8-5-13)21-17-11-20-24-18(23-17)22-16-9-6-14(19)10-12(16)2/h4-11H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyDXMJQTULKWKYSN-UHFFFAOYSA-N
XLogP4.88
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-chlorophenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964162
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964291
5-N-(3,5-dimethylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963476
5-N-(4-chloro-2-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963232
3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938810
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964223
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
5-N-(4-bromophenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964254
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963087

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964165) is 3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine is CCc1ccc(Nc2cnnc(Nc3ccc(Cl)cc3C)n2)cc1.
What is the InChIKey of 3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is DXMJQTULKWKYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-3-13-4-7-15(8-5-13)21-17-11-20-24-18(23-17)22-16-9-6-14(19)10-12(16)2/h4-11H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 339.83 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).