3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine

C9H12Cl2N4O — CID 81036959

IUPAC3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine
SMILESClc1nnc(Cl)c(NCC2CCCCO2)n1
InChIInChI=1S/C9H12Cl2N4O/c10-7-8(13-9(11)15-14-7)12-5-6-3-1-2-4-16-6/h6H,1-5H2,(H,12,13,15)
InChIKeyRPCCYNJVLFHWMP-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.16
Rot. Bonds3

About 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine

3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine (PubChem CID 81036959) has the molecular formula C9H12Cl2N4O and a molecular weight of 263.13 g/mol. Its IUPAC name is 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine
PubChem CID81036959
Molecular FormulaC9H12Cl2N4O
Molecular Weight263.13 g/mol
Exact Mass262.04
IUPAC Name3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine
SMILESClc1nnc(Cl)c(NCC2CCCCO2)n1
InChIInChI=1S/C9H12Cl2N4O/c10-7-8(13-9(11)15-14-7)12-5-6-3-1-2-4-16-6/h6H,1-5H2,(H,12,13,15)
InChIKeyRPCCYNJVLFHWMP-UHFFFAOYSA-N
XLogP2.16
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine (CID 81036959) is 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine is Clc1nnc(Cl)c(NCC2CCCCO2)n1.
What is the InChIKey of 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine?
The InChIKey is RPCCYNJVLFHWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N4O/c10-7-8(13-9(11)15-14-7)12-5-6-3-1-2-4-16-6/h6H,1-5H2,(H,12,13,15).
What are the key properties of 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine?
3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine has a molecular weight of 263.13 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(oxan-2-ylmethyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 81036959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).