6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine

C13H14Cl2N4O — CID 158135296

IUPAC6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine
SMILESCOCCCc1nc(N)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N4O/c1-20-7-3-6-10-12(18-19-13(16)17-10)8-4-2-5-9(14)11(8)15/h2,4-5H,3,6-7H2,1H3,(H2,16,17,19)
InChIKeySHDQAYVQNAJSGY-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.01
Rot. Bonds5

About 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine

6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine (PubChem CID 158135296) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine
PubChem CID158135296
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine
SMILESCOCCCc1nc(N)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N4O/c1-20-7-3-6-10-12(18-19-13(16)17-10)8-4-2-5-9(14)11(8)15/h2,4-5H,3,6-7H2,1H3,(H2,16,17,19)
InChIKeySHDQAYVQNAJSGY-UHFFFAOYSA-N
XLogP3.01
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine?
The IUPAC name of 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine (CID 158135296) is 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine is COCCCc1nc(N)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine?
The InChIKey is SHDQAYVQNAJSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-20-7-3-6-10-12(18-19-13(16)17-10)8-4-2-5-9(14)11(8)15/h2,4-5H,3,6-7H2,1H3,(H2,16,17,19).
What are the key properties of 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine?
6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine has a molecular weight of 313.19 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-5-(3-methoxypropyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 158135296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).