3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine

C9H10Cl2N4O — CID 81038230

IUPAC3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine
SMILESClc1nnc(Cl)c(NC2CC3CCC2O3)n1
InChIInChI=1S/C9H10Cl2N4O/c10-7-8(13-9(11)15-14-7)12-5-3-4-1-2-6(5)16-4/h4-6H,1-3H2,(H,12,13,15)
InChIKeyABQVTJSTSMISHH-UHFFFAOYSA-N
MW261.11 g/mol
LogP1.91
Rot. Bonds2

About 3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine

3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine (PubChem CID 81038230) has the molecular formula C9H10Cl2N4O and a molecular weight of 261.11 g/mol. Its IUPAC name is 3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine
PubChem CID81038230
Molecular FormulaC9H10Cl2N4O
Molecular Weight261.11 g/mol
Exact Mass260.02
IUPAC Name3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine
SMILESClc1nnc(Cl)c(NC2CC3CCC2O3)n1
InChIInChI=1S/C9H10Cl2N4O/c10-7-8(13-9(11)15-14-7)12-5-3-4-1-2-6(5)16-4/h4-6H,1-3H2,(H,12,13,15)
InChIKeyABQVTJSTSMISHH-UHFFFAOYSA-N
XLogP1.91
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.91
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-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine (CID 81038230) is 3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine is Clc1nnc(Cl)c(NC2CC3CCC2O3)n1.
What is the InChIKey of 3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine?
The InChIKey is ABQVTJSTSMISHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4O/c10-7-8(13-9(11)15-14-7)12-5-3-4-1-2-6(5)16-4/h4-6H,1-3H2,(H,12,13,15).
What are the key properties of 3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine?
3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine has a molecular weight of 261.11 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 81038230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).