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

C16H12Cl2FN5O — CID 112966663

IUPAC3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1cnnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H12Cl2FN5O/c1-25-14-5-2-9(17)6-13(14)22-15-8-20-24-16(23-15)21-10-3-4-12(19)11(18)7-10/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyPLWPCCOSOSVDBT-UHFFFAOYSA-N
MW380.21 g/mol
LogP4.81
Rot. Bonds5

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

3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966663) has the molecular formula C16H12Cl2FN5O and a molecular weight of 380.21 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966663
Molecular FormulaC16H12Cl2FN5O
Molecular Weight380.21 g/mol
Exact Mass379.04
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1cnnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H12Cl2FN5O/c1-25-14-5-2-9(17)6-13(14)22-15-8-20-24-16(23-15)21-10-3-4-12(19)11(18)7-10/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyPLWPCCOSOSVDBT-UHFFFAOYSA-N
XLogP4.81
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-N-(5-chloro-2-methoxyphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966076
3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966884
2-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904156
methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112966907
5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966913
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
N-[3-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112966903
3-N-(5-chloro-2-methoxyphenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966148
3-N-(3-chloro-4-fluorophenyl)-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965852
methyl 4-[[3-(5-chloro-2-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112966953
3-N-(3-chloro-4-fluorophenyl)-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963831
5-N-(4-chlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966011

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112966663) is 3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Cl)cc1Nc1cnnc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PLWPCCOSOSVDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN5O/c1-25-14-5-2-9(17)6-13(14)22-15-8-20-24-16(23-15)21-10-3-4-12(19)11(18)7-10/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 380.21 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).