4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C13H17ClN4O2S — CID 118729159

IUPAC4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCCn1c(C)nnc1C(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O2S/c1-4-18-10(3)15-16-13(18)9(2)17-21(19,20)12-7-5-11(14)6-8-12/h5-9,17H,4H2,1-3H3
InChIKeyABBCTFWLQPQNKP-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.30
Rot. Bonds5

About 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 118729159) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID118729159
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCCn1c(C)nnc1C(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O2S/c1-4-18-10(3)15-16-13(18)9(2)17-21(19,20)12-7-5-11(14)6-8-12/h5-9,17H,4H2,1-3H3
InChIKeyABBCTFWLQPQNKP-UHFFFAOYSA-N
XLogP2.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 118729159) is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is CCn1c(C)nnc1C(C)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is ABBCTFWLQPQNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-4-18-10(3)15-16-13(18)9(2)17-21(19,20)12-7-5-11(14)6-8-12/h5-9,17H,4H2,1-3H3.
What are the key properties of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 328.83 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 118729159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).