5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

C20H22ClN5O2 — CID 112967843

IUPAC5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cnnc(Nc2ccccc2OC(C)C)n1
InChIInChI=1S/C20H22ClN5O2/c1-12(2)28-17-8-6-5-7-15(17)24-20-25-19(11-22-26-20)23-16-9-13(3)14(21)10-18(16)27-4/h5-12H,1-4H3,(H2,23,24,25,26)
InChIKeyVVPRYPJCJZNJKW-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.12
Rot. Bonds7

About 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112967843) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112967843
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cnnc(Nc2ccccc2OC(C)C)n1
InChIInChI=1S/C20H22ClN5O2/c1-12(2)28-17-8-6-5-7-15(17)24-20-25-19(11-22-26-20)23-16-9-13(3)14(21)10-18(16)27-4/h5-12H,1-4H3,(H2,23,24,25,26)
InChIKeyVVPRYPJCJZNJKW-UHFFFAOYSA-N
XLogP5.12
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967183
methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968627
5-N-(2,5-dimethoxyphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967814
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963288
3-N-(3,5-dichlorophenyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967800
3-N-(2-chlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965783
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954103
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950450
3-N-(2,4-dichlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967110
5-N-(2-propan-2-yloxyphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964848
3-N-(2-chlorophenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965788
methyl 3-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968683

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112967843) is 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is COc1cc(Cl)c(C)cc1Nc1cnnc(Nc2ccccc2OC(C)C)n1.
What is the InChIKey of 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is VVPRYPJCJZNJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-12(2)28-17-8-6-5-7-15(17)24-20-25-19(11-22-26-20)23-16-9-13(3)14(21)10-18(16)27-4/h5-12H,1-4H3,(H2,23,24,25,26).
What are the key properties of 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 399.88 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112967843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).