3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine

C17H17ClN6O — CID 112952303

IUPAC3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1nncc(NCc2cccnc2)n1
InChIInChI=1S/C17H17ClN6O/c1-11-6-14(15(25-2)7-13(11)18)22-17-23-16(10-21-24-17)20-9-12-4-3-5-19-8-12/h3-8,10H,9H2,1-2H3,(H2,20,22,23,24)
InChIKeyMBHJUHLSCMBNGV-UHFFFAOYSA-N
MW356.82 g/mol
LogP3.59
Rot. Bonds6

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

3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952303) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952303
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1nncc(NCc2cccnc2)n1
InChIInChI=1S/C17H17ClN6O/c1-11-6-14(15(25-2)7-13(11)18)22-17-23-16(10-21-24-17)20-9-12-4-3-5-19-8-12/h3-8,10H,9H2,1-2H3,(H2,20,22,23,24)
InChIKeyMBHJUHLSCMBNGV-UHFFFAOYSA-N
XLogP3.59
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

4-N-(4-chloro-2-methoxy-5-methylphenyl)-6-methyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919708
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112952291
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967183
3-N-(3-methoxyphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952247
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950450
5-N-(2,5-dimethoxyphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952411
5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947618
5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963288
2-(4-chloro-2-methoxy-5-methylanilino)-6-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109330092
3-N-(2-methoxy-5-methylphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948307

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952303) is 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is COc1cc(Cl)c(C)cc1Nc1nncc(NCc2cccnc2)n1.
What is the InChIKey of 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MBHJUHLSCMBNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O/c1-11-6-14(15(25-2)7-13(11)18)22-17-23-16(10-21-24-17)20-9-12-4-3-5-19-8-12/h3-8,10H,9H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 356.82 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).