N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide

C13H18N4O2S — CID 6499846

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2nc(C)nc2C)cc1
InChIInChI=1S/C13H18N4O2S/c1-10-4-6-13(7-5-10)20(18,19)14-8-9-17-12(3)15-11(2)16-17/h4-7,14H,8-9H2,1-3H3
InChIKeyDRJNOGJDMKHOLW-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.18
Rot. Bonds5

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 6499846) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID6499846
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2nc(C)nc2C)cc1
InChIInChI=1S/C13H18N4O2S/c1-10-4-6-13(7-5-10)20(18,19)14-8-9-17-12(3)15-11(2)16-17/h4-7,14H,8-9H2,1-3H3
InChIKeyDRJNOGJDMKHOLW-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide (CID 6499846) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCn2nc(C)nc2C)cc1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is DRJNOGJDMKHOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-10-4-6-13(7-5-10)20(18,19)14-8-9-17-12(3)15-11(2)16-17/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6499846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).