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

C12H17N5O2S — CID 106304082

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C12H17N5O2S/c1-3-17-9-14-16-12(17)8-15-20(18,19)11-7-5-4-6-10(11)13-2/h4-7,9,13,15H,3,8H2,1-2H3
InChIKeyULQCKANAHBHXSO-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.82
Rot. Bonds6

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide (PubChem CID 106304082) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
PubChem CID106304082
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C12H17N5O2S/c1-3-17-9-14-16-12(17)8-15-20(18,19)11-7-5-4-6-10(11)13-2/h4-7,9,13,15H,3,8H2,1-2H3
InChIKeyULQCKANAHBHXSO-UHFFFAOYSA-N
XLogP0.82
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 106303504
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106304354
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 47064982
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
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
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103768324
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 60539732
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide
CID 106301764
5-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylfuran-3-sulfonamide
CID 106304313
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 106303562

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide (CID 106304082) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1ccccc1NC.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide?
The InChIKey is ULQCKANAHBHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-3-17-9-14-16-12(17)8-15-20(18,19)11-7-5-4-6-10(11)13-2/h4-7,9,13,15H,3,8H2,1-2H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide is sourced from PubChem (CID 106304082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).