3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile

C18H17N5O3S — CID 53157958

IUPAC3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCCC4)cn3c2=O)c1
InChIInChI=1S/C18H17N5O3S/c19-11-14-4-3-5-15(10-14)12-23-18(24)22-13-16(6-7-17(22)20-23)27(25,26)21-8-1-2-9-21/h3-7,10,13H,1-2,8-9,12H2
InChIKeyVTFUMWXOENABQY-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.20
Rot. Bonds4

About 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile

3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile (PubChem CID 53157958) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile
PubChem CID53157958
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCCC4)cn3c2=O)c1
InChIInChI=1S/C18H17N5O3S/c19-11-14-4-3-5-15(10-14)12-23-18(24)22-13-16(6-7-17(22)20-23)27(25,26)21-8-1-2-9-21/h3-7,10,13H,1-2,8-9,12H2
InChIKeyVTFUMWXOENABQY-UHFFFAOYSA-N
XLogP1.20
TPSA100.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile with MolForge

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Related Compounds

6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53158007
2-[(2-methylphenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53157954
4-cyano-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]benzenesulfonamide
CID 60532335
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
N-[(3-cyanophenyl)methyl]pyrrolidine-1-sulfonamide
CID 55062176
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736441
N-(3-cyanophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2710397
3-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736275
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-[(2,5-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53157989

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile (CID 53157958) is 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile is N#Cc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCCC4)cn3c2=O)c1.
What is the InChIKey of 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile?
The InChIKey is VTFUMWXOENABQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c19-11-14-4-3-5-15(10-14)12-23-18(24)22-13-16(6-7-17(22)20-23)27(25,26)21-8-1-2-9-21/h3-7,10,13H,1-2,8-9,12H2.
What are the key properties of 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile?
3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile has a molecular weight of 383.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 53157958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).