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

C14H15N5O2S — CID 87052022

IUPAC4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(C2CCCN2S(=O)(=O)c2ccc(C#N)cc2)n[nH]1
InChIInChI=1S/C14H15N5O2S/c1-10-16-14(18-17-10)13-3-2-8-19(13)22(20,21)12-6-4-11(9-15)5-7-12/h4-7,13H,2-3,8H2,1H3,(H,16,17,18)
InChIKeyVDWSMUBUAZRXJT-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.51
Rot. Bonds3

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

4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 87052022) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID87052022
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1nc(C2CCCN2S(=O)(=O)c2ccc(C#N)cc2)n[nH]1
InChIInChI=1S/C14H15N5O2S/c1-10-16-14(18-17-10)13-3-2-8-19(13)22(20,21)12-6-4-11(9-15)5-7-12/h4-7,13H,2-3,8H2,1H3,(H,16,17,18)
InChIKeyVDWSMUBUAZRXJT-UHFFFAOYSA-N
XLogP1.51
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 87052022) is 4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile is Cc1nc(C2CCCN2S(=O)(=O)c2ccc(C#N)cc2)n[nH]1.
What is the InChIKey of 4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VDWSMUBUAZRXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-10-16-14(18-17-10)13-3-2-8-19(13)22(20,21)12-6-4-11(9-15)5-7-12/h4-7,13H,2-3,8H2,1H3,(H,16,17,18).
What are the key properties of 4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile?
4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 317.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 87052022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).