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

C16H14ClN5O — CID 112961665

IUPAC5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3ccccc3)n2)cc1Cl
InChIInChI=1S/C16H14ClN5O/c1-23-14-8-7-12(9-13(14)17)19-15-10-18-22-16(21-15)20-11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyMSWHKOBLTXSFIQ-UHFFFAOYSA-N
MW327.78 g/mol
LogP4.02
Rot. Bonds5

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

5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112961665) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112961665
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3ccccc3)n2)cc1Cl
InChIInChI=1S/C16H14ClN5O/c1-23-14-8-7-12(9-13(14)17)19-15-10-18-22-16(21-15)20-11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyMSWHKOBLTXSFIQ-UHFFFAOYSA-N
XLogP4.02
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(3-chloro-4-methoxyphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961559
5-N-(3-chloro-4-methoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963579
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966875
3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966884
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963748
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963998
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964695
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964905
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963060
5-N-(3,4-dimethoxyphenyl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967269
3-N-(3,4-dimethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967203
5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952712

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112961665) is 5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(Nc3ccccc3)n2)cc1Cl.
What is the InChIKey of 5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is MSWHKOBLTXSFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-23-14-8-7-12(9-13(14)17)19-15-10-18-22-16(21-15)20-11-5-3-2-4-6-11/h2-10H,1H3,(H2,19,20,21,22).
What are the key properties of 5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 327.78 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112961665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).