4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile

C22H19N7O2 — CID 11475469

IUPAC4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile
SMILESCOCc1nnc(-c2cnc(-c3ccc(C#N)cc3C)cn2)n1-c1ccc(OC)nc1
InChIInChI=1S/C22H19N7O2/c1-14-8-15(9-23)4-6-17(14)18-11-25-19(12-24-18)22-28-27-20(13-30-2)29(22)16-5-7-21(31-3)26-10-16/h4-8,10-12H,13H2,1-3H3
InChIKeyYROLZLACGLYWCR-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.12
Rot. Bonds6

About 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile

4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile (PubChem CID 11475469) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile
PubChem CID11475469
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile
SMILESCOCc1nnc(-c2cnc(-c3ccc(C#N)cc3C)cn2)n1-c1ccc(OC)nc1
InChIInChI=1S/C22H19N7O2/c1-14-8-15(9-23)4-6-17(14)18-11-25-19(12-24-18)22-28-27-20(13-30-2)29(22)16-5-7-21(31-3)26-10-16/h4-8,10-12H,13H2,1-3H3
InChIKeyYROLZLACGLYWCR-UHFFFAOYSA-N
XLogP3.12
TPSA111.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile with MolForge

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Related Compounds

E-2212
CID 46854987
US10399985, Example 40
CID 118288259
5-[[4-Cyano-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]pyridine-2-carbonitrile
CID 44286656
5-[[4-Cyano-2-[3-(trifluoromethoxy)phenyl]phenyl]methoxy-(3-methylimidazol-4-yl)methyl]pyridine-2-carbonitrile
CID 44286801
6-((1-(4-cyano-3-(naphthalen-1-yl)benzyl)-1H-imidazol-5-yl)methoxy)nicotinonitrile
CID 44395033
5-((5-(((5-cyano-3''-ethoxybiphenyl-2-yl)methoxy)methyl)-1H-imidazol-1-yl)methyl)picolinonitrile
CID 44395111
2-(4-fluoro-2-methylphenyl)-5-(4-(6-methoxypyridin-3-yl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrazine
CID 11257380
2-(2,3-dimethylphenyl)-5-(5-(methoxymethyl)-4-(6-methoxypyridin-3-yl)-4H-1,2,4-triazol-3-yl)pyrazine
CID 11384094
2-methoxy-5-(3-(methoxymethyl)-5-(4-(o-tolyloxy)piperidin-1-yl)-4H-1,2,4-triazol-4-yl)pyridine
CID 11502419
2-[4-(6-Methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenoxypyrazine
CID 16062053
2-Methoxy-5-[3-(methoxymethyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]pyridine
CID 44577937
2-(2-chlorophenyl)-5-(4-(6-methoxypyridin-3-yl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrazine
CID 44577982

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile (CID 11475469) is 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile is COCc1nnc(-c2cnc(-c3ccc(C#N)cc3C)cn2)n1-c1ccc(OC)nc1.
What is the InChIKey of 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile?
The InChIKey is YROLZLACGLYWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-14-8-15(9-23)4-6-17(14)18-11-25-19(12-24-18)22-28-27-20(13-30-2)29(22)16-5-7-21(31-3)26-10-16/h4-8,10-12H,13H2,1-3H3.
What are the key properties of 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile?
4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile has a molecular weight of 413.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 11475469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).