4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile

C14H16N4O2S — CID 75510275

IUPAC4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile
SMILESCc1nnc(S(=O)(=O)CCCC#N)n1Cc1ccccc1
InChIInChI=1S/C14H16N4O2S/c1-12-16-17-14(21(19,20)10-6-5-9-15)18(12)11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,10-11H2,1H3
InChIKeyDFDJYWLBBYLSJU-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.71
Rot. Bonds6

About 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile

4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile (PubChem CID 75510275) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile.

Molecular Properties

Compound Name4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile
PubChem CID75510275
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile
SMILESCc1nnc(S(=O)(=O)CCCC#N)n1Cc1ccccc1
InChIInChI=1S/C14H16N4O2S/c1-12-16-17-14(21(19,20)10-6-5-9-15)18(12)11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,10-11H2,1H3
InChIKeyDFDJYWLBBYLSJU-UHFFFAOYSA-N
XLogP1.71
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile?
The IUPAC name of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile (CID 75510275) is 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile.
What is the SMILES notation for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile?
The canonical SMILES for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile is Cc1nnc(S(=O)(=O)CCCC#N)n1Cc1ccccc1.
What is the InChIKey of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile?
The InChIKey is DFDJYWLBBYLSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-12-16-17-14(21(19,20)10-6-5-9-15)18(12)11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,10-11H2,1H3.
What are the key properties of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile?
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile has a molecular weight of 304.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]butanenitrile is sourced from PubChem (CID 75510275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).