2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile

C13H8ClN5O2 — CID 95919496

IUPAC2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile
SMILESN#CCn1nc2c(Oc3ccc(Cl)cc3)nccn2c1=O
InChIInChI=1S/C13H8ClN5O2/c14-9-1-3-10(4-2-9)21-12-11-17-19(7-5-15)13(20)18(11)8-6-16-12/h1-4,6,8H,7H2
InChIKeyNBMDZIWMBCFJQQ-UHFFFAOYSA-N
MW301.69 g/mol
LogP1.86
Rot. Bonds3

About 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile

2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile (PubChem CID 95919496) has the molecular formula C13H8ClN5O2 and a molecular weight of 301.69 g/mol. Its IUPAC name is 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile
PubChem CID95919496
Molecular FormulaC13H8ClN5O2
Molecular Weight301.69 g/mol
Exact Mass301.04
IUPAC Name2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile
SMILESN#CCn1nc2c(Oc3ccc(Cl)cc3)nccn2c1=O
InChIInChI=1S/C13H8ClN5O2/c14-9-1-3-10(4-2-9)21-12-11-17-19(7-5-15)13(20)18(11)8-6-16-12/h1-4,6,8H,7H2
InChIKeyNBMDZIWMBCFJQQ-UHFFFAOYSA-N
XLogP1.86
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile?
The IUPAC name of 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile (CID 95919496) is 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile?
The canonical SMILES for 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile is N#CCn1nc2c(Oc3ccc(Cl)cc3)nccn2c1=O.
What is the InChIKey of 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile?
The InChIKey is NBMDZIWMBCFJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5O2/c14-9-1-3-10(4-2-9)21-12-11-17-19(7-5-15)13(20)18(11)8-6-16-12/h1-4,6,8H,7H2.
What are the key properties of 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile?
2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile has a molecular weight of 301.69 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile is sourced from PubChem (CID 95919496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).