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

C17H15ClFN5 — CID 112963831

IUPAC3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)c1C
InChIInChI=1S/C17H15ClFN5/c1-10-4-3-5-15(11(10)2)22-16-9-20-24-17(23-16)21-12-6-7-14(19)13(18)8-12/h3-9H,1-2H3,(H2,21,22,23,24)
InChIKeyKTLHPOSQAORFGM-UHFFFAOYSA-N
MW343.79 g/mol
LogP4.77
Rot. Bonds4

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

3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112963831) has the molecular formula C17H15ClFN5 and a molecular weight of 343.79 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112963831
Molecular FormulaC17H15ClFN5
Molecular Weight343.79 g/mol
Exact Mass343.10
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)c1C
InChIInChI=1S/C17H15ClFN5/c1-10-4-3-5-15(11(10)2)22-16-9-20-24-17(23-16)21-12-6-7-14(19)13(18)8-12/h3-9H,1-2H3,(H2,21,22,23,24)
InChIKeyKTLHPOSQAORFGM-UHFFFAOYSA-N
XLogP4.77
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(3,4-difluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963894
5-N-(2,3-dimethylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963388
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964904
3-N-(2,3-dimethylphenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963302
5-N-(2,3-dimethylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963838
3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966663
N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112966681
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
N-[3-[[5-(2,3-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112963852
3-N-(3-chloro-4-fluorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966677
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112963831) is 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cccc(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)c1C.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KTLHPOSQAORFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5/c1-10-4-3-5-15(11(10)2)22-16-9-20-24-17(23-16)21-12-6-7-14(19)13(18)8-12/h3-9H,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 343.79 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).