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

C12H11Cl2N5 — CID 112939663

IUPAC3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C12H11Cl2N5/c1-2-6-15-10-7-16-19-12(18-10)17-9-5-3-4-8(13)11(9)14/h2-5,7H,1,6H2,(H2,15,17,18,19)
InChIKeyXANKPUBKPKMOGB-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.52
Rot. Bonds5

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

3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (PubChem CID 112939663) has the molecular formula C12H11Cl2N5 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
PubChem CID112939663
Molecular FormulaC12H11Cl2N5
Molecular Weight296.16 g/mol
Exact Mass295.04
IUPAC Name3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
SMILESC=CCNc1cnnc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C12H11Cl2N5/c1-2-6-15-10-7-16-19-12(18-10)17-9-5-3-4-8(13)11(9)14/h2-5,7H,1,6H2,(H2,15,17,18,19)
InChIKeyXANKPUBKPKMOGB-UHFFFAOYSA-N
XLogP3.52
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2,3-dichlorophenyl)-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907868
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
4-N-(2,3-dichlorophenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867819
5-N-(2,3-dichlorophenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969609
3-N-(2,3-dichlorophenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964816
5-N-(2,3-dichlorophenyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969366
5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959237
3-N-(2,3-dichlorophenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969089
5-N-(2,3-dichlorophenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967553
3-N-(2-morpholin-4-ylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939635
3-N-(3-chlorophenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965982
5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112960009

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine (CID 112939663) is 3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is C=CCNc1cnnc(Nc2cccc(Cl)c2Cl)n1.
What is the InChIKey of 3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
The InChIKey is XANKPUBKPKMOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5/c1-2-6-15-10-7-16-19-12(18-10)17-9-5-3-4-8(13)11(9)14/h2-5,7H,1,6H2,(H2,15,17,18,19).
What are the key properties of 3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine?
3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine has a molecular weight of 296.16 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3-dichlorophenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).