N-butyl-3,6-dichloro-1,2,4-triazin-5-amine

C7H10Cl2N4 — CID 81037133

IUPACN-butyl-3,6-dichloro-1,2,4-triazin-5-amine
SMILESCCCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H10Cl2N4/c1-2-3-4-10-6-5(8)12-13-7(9)11-6/h2-4H2,1H3,(H,10,11,13)
InChIKeyTXNLOHHUOQQVIM-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.39
Rot. Bonds4

About N-butyl-3,6-dichloro-1,2,4-triazin-5-amine

N-butyl-3,6-dichloro-1,2,4-triazin-5-amine (PubChem CID 81037133) has the molecular formula C7H10Cl2N4 and a molecular weight of 221.09 g/mol. Its IUPAC name is N-butyl-3,6-dichloro-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-butyl-3,6-dichloro-1,2,4-triazin-5-amine
PubChem CID81037133
Molecular FormulaC7H10Cl2N4
Molecular Weight221.09 g/mol
Exact Mass220.03
IUPAC NameN-butyl-3,6-dichloro-1,2,4-triazin-5-amine
SMILESCCCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C7H10Cl2N4/c1-2-3-4-10-6-5(8)12-13-7(9)11-6/h2-4H2,1H3,(H,10,11,13)
InChIKeyTXNLOHHUOQQVIM-UHFFFAOYSA-N
XLogP2.39
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-butyl-3,6-dichloro-1,2,4-triazin-5-amine?
The IUPAC name of N-butyl-3,6-dichloro-1,2,4-triazin-5-amine (CID 81037133) is N-butyl-3,6-dichloro-1,2,4-triazin-5-amine.
What is the SMILES notation for N-butyl-3,6-dichloro-1,2,4-triazin-5-amine?
The canonical SMILES for N-butyl-3,6-dichloro-1,2,4-triazin-5-amine is CCCCNc1nc(Cl)nnc1Cl.
What is the InChIKey of N-butyl-3,6-dichloro-1,2,4-triazin-5-amine?
The InChIKey is TXNLOHHUOQQVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2N4/c1-2-3-4-10-6-5(8)12-13-7(9)11-6/h2-4H2,1H3,(H,10,11,13).
What are the key properties of N-butyl-3,6-dichloro-1,2,4-triazin-5-amine?
N-butyl-3,6-dichloro-1,2,4-triazin-5-amine has a molecular weight of 221.09 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,6-dichloro-1,2,4-triazin-5-amine is sourced from PubChem (CID 81037133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).