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

C17H16ClN5O — CID 112962390

IUPAC3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nncc(N(C)c2ccccc2)n1
InChIInChI=1S/C17H16ClN5O/c1-23(13-6-4-3-5-7-13)16-11-19-22-17(21-16)20-14-10-12(18)8-9-15(14)24-2/h3-11H,1-2H3,(H,20,21,22)
InChIKeyWDDUBKLVGRRWOO-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.05
Rot. Bonds5

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

3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112962390) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112962390
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nncc(N(C)c2ccccc2)n1
InChIInChI=1S/C17H16ClN5O/c1-23(13-6-4-3-5-7-13)16-11-19-22-17(21-16)20-14-10-12(18)8-9-15(14)24-2/h3-11H,1-2H3,(H,20,21,22)
InChIKeyWDDUBKLVGRRWOO-UHFFFAOYSA-N
XLogP4.05
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-N-(5-chloro-2-methoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966974
3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954622
5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947618
3-N-(3-chloro-2-methylphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112962383
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964624
5-N-(5-chloro-2-methoxyphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966076
3-N-(5-chloro-2-methoxyphenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966148
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950962
5-N-methyl-5-N-phenyl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962373
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964906
3-N-(5-chloro-2-methoxyphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941542

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112962390) is 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine is COc1ccc(Cl)cc1Nc1nncc(N(C)c2ccccc2)n1.
What is the InChIKey of 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is WDDUBKLVGRRWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-23(13-6-4-3-5-7-13)16-11-19-22-17(21-16)20-14-10-12(18)8-9-15(14)24-2/h3-11H,1-2H3,(H,20,21,22).
What are the key properties of 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine?
3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 341.80 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112962390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).