3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile

C20H15N7O — CID 44577981

IUPAC3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile
SMILESCOCc1nnc(-c2cnc(-c3cccc(C#N)c3)cn2)n1-c1cccnc1
InChIInChI=1S/C20H15N7O/c1-28-13-19-25-26-20(27(19)16-6-3-7-22-10-16)18-12-23-17(11-24-18)15-5-2-4-14(8-15)9-21/h2-8,10-12H,13H2,1H3
InChIKeyWIEFPZPMUITQQG-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.80
Rot. Bonds5

About 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile

3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile (PubChem CID 44577981) has the molecular formula C20H15N7O and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile
PubChem CID44577981
Molecular FormulaC20H15N7O
Molecular Weight369.39 g/mol
Exact Mass369.13
IUPAC Name3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile
SMILESCOCc1nnc(-c2cnc(-c3cccc(C#N)c3)cn2)n1-c1cccnc1
InChIInChI=1S/C20H15N7O/c1-28-13-19-25-26-20(27(19)16-6-3-7-22-10-16)18-12-23-17(11-24-18)15-5-2-4-14(8-15)9-21/h2-8,10-12H,13H2,1H3
InChIKeyWIEFPZPMUITQQG-UHFFFAOYSA-N
XLogP2.80
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile?
The IUPAC name of 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile (CID 44577981) is 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile is COCc1nnc(-c2cnc(-c3cccc(C#N)c3)cn2)n1-c1cccnc1.
What is the InChIKey of 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile?
The InChIKey is WIEFPZPMUITQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O/c1-28-13-19-25-26-20(27(19)16-6-3-7-22-10-16)18-12-23-17(11-24-18)15-5-2-4-14(8-15)9-21/h2-8,10-12H,13H2,1H3.
What are the key properties of 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile?
3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile has a molecular weight of 369.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(methoxymethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 44577981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).