2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile

C20H19N5O — CID 53193654

IUPAC2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
SMILESCOc1ccc(-c2nnc3n2CCN(Cc2ccccc2C#N)C3)cc1
InChIInChI=1S/C20H19N5O/c1-26-18-8-6-15(7-9-18)20-23-22-19-14-24(10-11-25(19)20)13-17-5-3-2-4-16(17)12-21/h2-9H,10-11,13-14H2,1H3
InChIKeyPRKGAQGVRSQWKC-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.84
Rot. Bonds4

About 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile

2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile (PubChem CID 53193654) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
PubChem CID53193654
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
SMILESCOc1ccc(-c2nnc3n2CCN(Cc2ccccc2C#N)C3)cc1
InChIInChI=1S/C20H19N5O/c1-26-18-8-6-15(7-9-18)20-23-22-19-14-24(10-11-25(19)20)13-17-5-3-2-4-16(17)12-21/h2-9H,10-11,13-14H2,1H3
InChIKeyPRKGAQGVRSQWKC-UHFFFAOYSA-N
XLogP2.84
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile (CID 53193654) is 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile is COc1ccc(-c2nnc3n2CCN(Cc2ccccc2C#N)C3)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
The InChIKey is PRKGAQGVRSQWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-26-18-8-6-15(7-9-18)20-23-22-19-14-24(10-11-25(19)20)13-17-5-3-2-4-16(17)12-21/h2-9H,10-11,13-14H2,1H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile?
2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 53193654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).