3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide

C13H18N4O2S — CID 15943547

IUPAC3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)Cn2cncn2)cc1C
InChIInChI=1S/C13H18N4O2S/c1-10-4-5-13(6-11(10)2)20(18,19)16-12(3)7-17-9-14-8-15-17/h4-6,8-9,12,16H,7H2,1-3H3
InChIKeyRHVOZOJFSUKFAR-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.26
Rot. Bonds5

About 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide

3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide (PubChem CID 15943547) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
PubChem CID15943547
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)Cn2cncn2)cc1C
InChIInChI=1S/C13H18N4O2S/c1-10-4-5-13(6-11(10)2)20(18,19)16-12(3)7-17-9-14-8-15-17/h4-6,8-9,12,16H,7H2,1-3H3
InChIKeyRHVOZOJFSUKFAR-UHFFFAOYSA-N
XLogP1.26
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide (CID 15943547) is 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)Cn2cncn2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is RHVOZOJFSUKFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10-4-5-13(6-11(10)2)20(18,19)16-12(3)7-17-9-14-8-15-17/h4-6,8-9,12,16H,7H2,1-3H3.
What are the key properties of 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 15943547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).