3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile

C17H17N5O — CID 71924743

IUPAC3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1C1CCN(C2CC2)C1=O
InChIInChI=1S/C17H17N5O/c1-11-19-20-16(13-4-2-3-12(9-13)10-18)22(11)15-7-8-21(17(15)23)14-5-6-14/h2-4,9,14-15H,5-8H2,1H3
InChIKeyGYEQGCHPVZQVPI-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.06
Rot. Bonds3

About 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile

3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 71924743) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile
PubChem CID71924743
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nnc(-c2cccc(C#N)c2)n1C1CCN(C2CC2)C1=O
InChIInChI=1S/C17H17N5O/c1-11-19-20-16(13-4-2-3-12(9-13)10-18)22(11)15-7-8-21(17(15)23)14-5-6-14/h2-4,9,14-15H,5-8H2,1H3
InChIKeyGYEQGCHPVZQVPI-UHFFFAOYSA-N
XLogP2.06
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[14-(4-Fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 110201173
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N,N-di(propan-2-yl)acetamide
CID 47093474
N-(1-cyclopropylethyl)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]acetamide
CID 53546797
N-cyclopentyl-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]acetamide
CID 53549992
N-cyclopropyl-N-methyl-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]acetamide
CID 53582640
3-[5-Methyl-4-(2-oxo-1-propan-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
CID 71863685
3-[5-Methyl-4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,2,4-triazol-3-yl]benzonitrile
CID 71864602
N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740492
N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134795952
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134796351
piperidin-1-yl-[3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl]methanone
CID 134797480
N-(cyclopropylmethyl)-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134797611

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile (CID 71924743) is 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile is Cc1nnc(-c2cccc(C#N)c2)n1C1CCN(C2CC2)C1=O.
What is the InChIKey of 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is GYEQGCHPVZQVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-11-19-20-16(13-4-2-3-12(9-13)10-18)22(11)15-7-8-21(17(15)23)14-5-6-14/h2-4,9,14-15H,5-8H2,1H3.
What are the key properties of 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-5-methyl-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 71924743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).