3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C12H13ClN4O — CID 62586615

IUPAC3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESClc1ccc(OCc2nnc3n2CCNC3)cc1
InChIInChI=1S/C12H13ClN4O/c13-9-1-3-10(4-2-9)18-8-12-16-15-11-7-14-5-6-17(11)12/h1-4,14H,5-8H2
InChIKeyMCBJXLKDQZKGDR-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.61
Rot. Bonds3

About 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 62586615) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID62586615
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESClc1ccc(OCc2nnc3n2CCNC3)cc1
InChIInChI=1S/C12H13ClN4O/c13-9-1-3-10(4-2-9)18-8-12-16-15-11-7-14-5-6-17(11)12/h1-4,14H,5-8H2
InChIKeyMCBJXLKDQZKGDR-UHFFFAOYSA-N
XLogP1.61
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 62586615) is 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is Clc1ccc(OCc2nnc3n2CCNC3)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is MCBJXLKDQZKGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-9-1-3-10(4-2-9)18-8-12-16-15-11-7-14-5-6-17(11)12/h1-4,14H,5-8H2.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 264.72 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 62586615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).