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

C12H12ClN5O3S — CID 126818073

IUPAC3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc2onc(Cl)c2c1
InChIInChI=1S/C12H12ClN5O3S/c1-2-18-7-14-16-11(18)6-15-22(19,20)8-3-4-10-9(5-8)12(13)17-21-10/h3-5,7,15H,2,6H2,1H3
InChIKeyCXBSBSYDZHEMBZ-UHFFFAOYSA-N
MW341.78 g/mol
LogP1.57
Rot. Bonds5

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

3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide (PubChem CID 126818073) has the molecular formula C12H12ClN5O3S and a molecular weight of 341.78 g/mol. Its IUPAC name is 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide
PubChem CID126818073
Molecular FormulaC12H12ClN5O3S
Molecular Weight341.78 g/mol
Exact Mass341.03
IUPAC Name3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc2onc(Cl)c2c1
InChIInChI=1S/C12H12ClN5O3S/c1-2-18-7-14-16-11(18)6-15-22(19,20)8-3-4-10-9(5-8)12(13)17-21-10/h3-5,7,15H,2,6H2,1H3
InChIKeyCXBSBSYDZHEMBZ-UHFFFAOYSA-N
XLogP1.57
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47064994
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)pyridine-4-sulfonamide
CID 106304083
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydrazinylbenzenesulfonamide
CID 114170893
4-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60539338
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-formylfuran-2-sulfonamide
CID 106304253
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 126812606
5-chloro-6-(ethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 136574867
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-5-sulfonamide
CID 114170773
1-acetyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60539648
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 60539732
5-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
CID 106302320

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide?
The IUPAC name of 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide (CID 126818073) is 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide is CCn1cnnc1CNS(=O)(=O)c1ccc2onc(Cl)c2c1.
What is the InChIKey of 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide?
The InChIKey is CXBSBSYDZHEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3S/c1-2-18-7-14-16-11(18)6-15-22(19,20)8-3-4-10-9(5-8)12(13)17-21-10/h3-5,7,15H,2,6H2,1H3.
What are the key properties of 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide?
3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide has a molecular weight of 341.78 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-benzoxazole-5-sulfonamide is sourced from PubChem (CID 126818073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).