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

C16H13ClFN5 — CID 112966410

IUPAC5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Cl)ccc1Nc1cnnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C16H13ClFN5/c1-10-7-11(17)5-6-14(10)21-15-9-19-23-16(22-15)20-13-4-2-3-12(18)8-13/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyVGPRCUAUMYGAKE-UHFFFAOYSA-N
MW329.77 g/mol
LogP4.46
Rot. Bonds4

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

5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966410) has the molecular formula C16H13ClFN5 and a molecular weight of 329.77 g/mol. Its IUPAC name is 5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966410
Molecular FormulaC16H13ClFN5
Molecular Weight329.77 g/mol
Exact Mass329.08
IUPAC Name5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Cl)ccc1Nc1cnnc(Nc2cccc(F)c2)n1
InChIInChI=1S/C16H13ClFN5/c1-10-7-11(17)5-6-14(10)21-15-9-19-23-16(22-15)20-13-4-2-3-12(18)8-13/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyVGPRCUAUMYGAKE-UHFFFAOYSA-N
XLogP4.46
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2,4-dichlorophenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969085
5-N-(4-bromo-2-methylphenyl)-3-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965967
3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969073
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033
methyl 3-[[3-(4-chloro-2-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966460
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966776
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963831
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-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964165
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
3-N-(2,3-dichlorophenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969089

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine (CID 112966410) is 5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(Cl)ccc1Nc1cnnc(Nc2cccc(F)c2)n1.
What is the InChIKey of 5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is VGPRCUAUMYGAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5/c1-10-7-11(17)5-6-14(10)21-15-9-19-23-16(22-15)20-13-4-2-3-12(18)8-13/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 329.77 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).