3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

C18H17ClFN5 — CID 112964904

IUPAC3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)c(C)c1
InChIInChI=1S/C18H17ClFN5/c1-10-6-11(2)17(12(3)7-10)23-16-9-21-25-18(24-16)22-13-4-5-15(20)14(19)8-13/h4-9H,1-3H3,(H2,22,23,24,25)
InChIKeyMWWHYSUSFKTSLY-UHFFFAOYSA-N
MW357.82 g/mol
LogP5.08
Rot. Bonds4

About 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964904) has the molecular formula C18H17ClFN5 and a molecular weight of 357.82 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964904
Molecular FormulaC18H17ClFN5
Molecular Weight357.82 g/mol
Exact Mass357.12
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)c(C)c1
InChIInChI=1S/C18H17ClFN5/c1-10-6-11(2)17(12(3)7-10)23-16-9-21-25-18(24-16)22-13-4-5-15(20)14(19)8-13/h4-9H,1-3H3,(H2,22,23,24,25)
InChIKeyMWWHYSUSFKTSLY-UHFFFAOYSA-N
XLogP5.08
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.82
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964905
3-N-(3,4-dimethylphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963395
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963831
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
3-N-[4-(trifluoromethyl)phenyl]-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964921
3-N-(2,3,4-trifluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964950
5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963577
3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966663
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-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966687
3-N-(2,4-difluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964941

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964904) is 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2cnnc(Nc3ccc(F)c(Cl)c3)n2)c(C)c1.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MWWHYSUSFKTSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5/c1-10-6-11(2)17(12(3)7-10)23-16-9-21-25-18(24-16)22-13-4-5-15(20)14(19)8-13/h4-9H,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 357.82 g/mol, XLogP of 5.08, 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-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).