4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide

C12H13N5O2S — CID 82198328

IUPAC4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide
SMILESCCCc1c(C#N)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N5O2S/c1-2-3-12-11(8-13)15-16-17(12)9-4-6-10(7-5-9)20(14,18)19/h4-7H,2-3H2,1H3,(H2,14,18,19)
InChIKeyFEGLFJDHEXSTSG-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.74
Rot. Bonds4

About 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide

4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide (PubChem CID 82198328) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide
PubChem CID82198328
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide
SMILESCCCc1c(C#N)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N5O2S/c1-2-3-12-11(8-13)15-16-17(12)9-4-6-10(7-5-9)20(14,18)19/h4-7H,2-3H2,1H3,(H2,14,18,19)
InChIKeyFEGLFJDHEXSTSG-UHFFFAOYSA-N
XLogP0.74
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide?
The IUPAC name of 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide (CID 82198328) is 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide is CCCc1c(C#N)nnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide?
The InChIKey is FEGLFJDHEXSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-2-3-12-11(8-13)15-16-17(12)9-4-6-10(7-5-9)20(14,18)19/h4-7H,2-3H2,1H3,(H2,14,18,19).
What are the key properties of 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide?
4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-5-propyltriazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 82198328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).