3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol

C6H8Cl2N4O — CID 81038146

IUPAC3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol
SMILESOCCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C6H8Cl2N4O/c7-4-5(9-2-1-3-13)10-6(8)12-11-4/h13H,1-3H2,(H,9,10,12)
InChIKeyYYPKGYNRDXJSSP-UHFFFAOYSA-N
MW223.06 g/mol
LogP0.97
Rot. Bonds4

About 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol

3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol (PubChem CID 81038146) has the molecular formula C6H8Cl2N4O and a molecular weight of 223.06 g/mol. Its IUPAC name is 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol
PubChem CID81038146
Molecular FormulaC6H8Cl2N4O
Molecular Weight223.06 g/mol
Exact Mass222.01
IUPAC Name3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol
SMILESOCCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C6H8Cl2N4O/c7-4-5(9-2-1-3-13)10-6(8)12-11-4/h13H,1-3H2,(H,9,10,12)
InChIKeyYYPKGYNRDXJSSP-UHFFFAOYSA-N
XLogP0.97
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.06
LogP ≤ 50.97
H-Bond Donors ≤ 52
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 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol?
The IUPAC name of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol (CID 81038146) is 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol is OCCCNc1nc(Cl)nnc1Cl.
What is the InChIKey of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol?
The InChIKey is YYPKGYNRDXJSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2N4O/c7-4-5(9-2-1-3-13)10-6(8)12-11-4/h13H,1-3H2,(H,9,10,12).
What are the key properties of 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol?
3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol has a molecular weight of 223.06 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol is sourced from PubChem (CID 81038146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).