5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

C14H16ClN5O2 — CID 112939860

IUPAC5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1nncc(Nc2cc(OC)c(Cl)cc2OC)n1
InChIInChI=1S/C14H16ClN5O2/c1-4-5-16-14-19-13(8-17-20-14)18-10-7-11(21-2)9(15)6-12(10)22-3/h4,6-8H,1,5H2,2-3H3,(H2,16,18,19,20)
InChIKeyPZLUCUKHIKPDJV-UHFFFAOYSA-N
MW321.77 g/mol
LogP2.88
Rot. Bonds7

About 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine

5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (PubChem CID 112939860) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
PubChem CID112939860
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1nncc(Nc2cc(OC)c(Cl)cc2OC)n1
InChIInChI=1S/C14H16ClN5O2/c1-4-5-16-14-19-13(8-17-20-14)18-10-7-11(21-2)9(15)6-12(10)22-3/h4,6-8H,1,5H2,2-3H3,(H2,16,18,19,20)
InChIKeyPZLUCUKHIKPDJV-UHFFFAOYSA-N
XLogP2.88
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950172
4-N-(4-chloro-2,5-dimethoxyphenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933524
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938477
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945582
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938875
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964223
methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939821
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950450
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943101
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954103
3-N-prop-2-enyl-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939783

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (CID 112939860) is 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is C=CCNc1nncc(Nc2cc(OC)c(Cl)cc2OC)n1.
What is the InChIKey of 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The InChIKey is PZLUCUKHIKPDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-4-5-16-14-19-13(8-17-20-14)18-10-7-11(21-2)9(15)6-12(10)22-3/h4,6-8H,1,5H2,2-3H3,(H2,16,18,19,20).
What are the key properties of 5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine has a molecular weight of 321.77 g/mol, XLogP of 2.88, 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-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).