3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile

C12H12N4O2 — CID 135419049

IUPAC3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)c(=O)[nH]2)cc1
InChIInChI=1S/C12H12N4O2/c1-18-10-5-3-9(4-6-10)11-14-12(17)16(15-11)8-2-7-13/h3-6H,2,8H2,1H3,(H,14,15,17)
InChIKeyRXQVGRSLWNMANA-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.16
Rot. Bonds4

About 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile

3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile (PubChem CID 135419049) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile
PubChem CID135419049
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)c(=O)[nH]2)cc1
InChIInChI=1S/C12H12N4O2/c1-18-10-5-3-9(4-6-10)11-14-12(17)16(15-11)8-2-7-13/h3-6H,2,8H2,1H3,(H,14,15,17)
InChIKeyRXQVGRSLWNMANA-UHFFFAOYSA-N
XLogP1.16
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile (CID 135419049) is 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile is COc1ccc(-c2nn(CCC#N)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile?
The InChIKey is RXQVGRSLWNMANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-18-10-5-3-9(4-6-10)11-14-12(17)16(15-11)8-2-7-13/h3-6H,2,8H2,1H3,(H,14,15,17).
What are the key properties of 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile?
3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile has a molecular weight of 244.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-1-yl]propanenitrile is sourced from PubChem (CID 135419049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).