4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

C19H18N6O2S — CID 91904946

IUPAC4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(Cc3nc(-c4ccncc4)n[nH]3)C2)cc1
InChIInChI=1S/C19H18N6O2S/c20-12-14-1-3-17(4-2-14)28(26,27)25-10-7-15(13-25)11-18-22-19(24-23-18)16-5-8-21-9-6-16/h1-6,8-9,15H,7,10-11,13H2,(H,22,23,24)
InChIKeyXVMQVGOODRPJFT-UHFFFAOYSA-N
MW394.46 g/mol
LogP1.99
Rot. Bonds5

About 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 91904946) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID91904946
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(Cc3nc(-c4ccncc4)n[nH]3)C2)cc1
InChIInChI=1S/C19H18N6O2S/c20-12-14-1-3-17(4-2-14)28(26,27)25-10-7-15(13-25)11-18-22-19(24-23-18)16-5-8-21-9-6-16/h1-6,8-9,15H,7,10-11,13H2,(H,22,23,24)
InChIKeyXVMQVGOODRPJFT-UHFFFAOYSA-N
XLogP1.99
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 91904946) is 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(Cc3nc(-c4ccncc4)n[nH]3)C2)cc1.
What is the InChIKey of 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is XVMQVGOODRPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c20-12-14-1-3-17(4-2-14)28(26,27)25-10-7-15(13-25)11-18-22-19(24-23-18)16-5-8-21-9-6-16/h1-6,8-9,15H,7,10-11,13H2,(H,22,23,24).
What are the key properties of 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 394.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 91904946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).