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

C12H14Br2N4O2S — CID 103768324

IUPAC2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H14Br2N4O2S/c1-3-18-7-15-17-12(18)6-16-21(19,20)11-5-9(13)8(2)4-10(11)14/h4-5,7,16H,3,6H2,1-2H3
InChIKeyWJBQTRPXAQIVPE-UHFFFAOYSA-N
MW438.15 g/mol
LogP2.61
Rot. Bonds5

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

2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 103768324) has the molecular formula C12H14Br2N4O2S and a molecular weight of 438.15 g/mol. Its IUPAC name is 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID103768324
Molecular FormulaC12H14Br2N4O2S
Molecular Weight438.15 g/mol
Exact Mass435.92
IUPAC Name2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C12H14Br2N4O2S/c1-3-18-7-15-17-12(18)6-16-21(19,20)11-5-9(13)8(2)4-10(11)14/h4-5,7,16H,3,6H2,1-2H3
InChIKeyWJBQTRPXAQIVPE-UHFFFAOYSA-N
XLogP2.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.15
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 106301754
5-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylfuran-3-sulfonamide
CID 106304313
5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyltriazole-4-sulfonamide
CID 106898518
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide
CID 106301764
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 47064982
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
CID 106304082
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 60539732
3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106304354
2,5-dibromo-4-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106833668
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 126812606

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide (CID 103768324) is 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is WJBQTRPXAQIVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N4O2S/c1-3-18-7-15-17-12(18)6-16-21(19,20)11-5-9(13)8(2)4-10(11)14/h4-5,7,16H,3,6H2,1-2H3.
What are the key properties of 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide?
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 438.15 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 103768324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).