3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide

C23H18N6O2 — CID 90306087

IUPAC3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCCC1=CC(NC(=O)c2cc(C#N)cc(C#Cc3nnc4cnc(OC)cn34)c2)=CC1
InChIInChI=1S/C23H18N6O2/c1-3-15-4-6-19(11-15)26-23(30)18-9-16(8-17(10-18)12-24)5-7-20-27-28-21-13-25-22(31-2)14-29(20)21/h6,8-11,13-14H,3-4H2,1-2H3,(H,26,30)
InChIKeyWVLSASCRGUGZRJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.76
Rot. Bonds4

About 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide

3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide (PubChem CID 90306087) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
PubChem CID90306087
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide
SMILESCCC1=CC(NC(=O)c2cc(C#N)cc(C#Cc3nnc4cnc(OC)cn34)c2)=CC1
InChIInChI=1S/C23H18N6O2/c1-3-15-4-6-19(11-15)26-23(30)18-9-16(8-17(10-18)12-24)5-7-20-27-28-21-13-25-22(31-2)14-29(20)21/h6,8-11,13-14H,3-4H2,1-2H3,(H,26,30)
InChIKeyWVLSASCRGUGZRJ-UHFFFAOYSA-N
XLogP2.76
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
The IUPAC name of 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide (CID 90306087) is 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide.
What is the SMILES notation for 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
The canonical SMILES for 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide is CCC1=CC(NC(=O)c2cc(C#N)cc(C#Cc3nnc4cnc(OC)cn34)c2)=CC1.
What is the InChIKey of 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
The InChIKey is WVLSASCRGUGZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-3-15-4-6-19(11-15)26-23(30)18-9-16(8-17(10-18)12-24)5-7-20-27-28-21-13-25-22(31-2)14-29(20)21/h6,8-11,13-14H,3-4H2,1-2H3,(H,26,30).
What are the key properties of 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide?
3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide has a molecular weight of 410.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(4-ethylcyclopenta-1,4-dien-1-yl)-5-[2-(6-methoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 90306087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).