5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide

C15H19N5O2S — CID 71977827

IUPAC5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
SMILESCc1nc(C(NS(=O)(=O)c2cc(C#N)ccc2C)C(C)C)n[nH]1
InChIInChI=1S/C15H19N5O2S/c1-9(2)14(15-17-11(4)18-19-15)20-23(21,22)13-7-12(8-16)6-5-10(13)3/h5-7,9,14,20H,1-4H3,(H,17,18,19)
InChIKeyJNXSMTXFMXIJKJ-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.97
Rot. Bonds5

About 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide

5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide (PubChem CID 71977827) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
PubChem CID71977827
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
SMILESCc1nc(C(NS(=O)(=O)c2cc(C#N)ccc2C)C(C)C)n[nH]1
InChIInChI=1S/C15H19N5O2S/c1-9(2)14(15-17-11(4)18-19-15)20-23(21,22)13-7-12(8-16)6-5-10(13)3/h5-7,9,14,20H,1-4H3,(H,17,18,19)
InChIKeyJNXSMTXFMXIJKJ-UHFFFAOYSA-N
XLogP1.97
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
The IUPAC name of 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide (CID 71977827) is 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
The canonical SMILES for 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide is Cc1nc(C(NS(=O)(=O)c2cc(C#N)ccc2C)C(C)C)n[nH]1.
What is the InChIKey of 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
The InChIKey is JNXSMTXFMXIJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-9(2)14(15-17-11(4)18-19-15)20-23(21,22)13-7-12(8-16)6-5-10(13)3/h5-7,9,14,20H,1-4H3,(H,17,18,19).
What are the key properties of 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide has a molecular weight of 333.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-N-[2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 71977827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).