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

C12H15BrN4O2S2 — CID 3836965

IUPAC4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC
InChIInChI=1S/C12H15BrN4O2S2/c1-3-17-11(15-16-12(17)20-2)8-14-21(18,19)10-6-4-9(13)5-7-10/h4-7,14H,3,8H2,1-2H3
InChIKeyIOORNOVSNAOCSR-UHFFFAOYSA-N
MW391.32 g/mol
LogP2.26
Rot. Bonds6

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

4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 3836965) has the molecular formula C12H15BrN4O2S2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID3836965
Molecular FormulaC12H15BrN4O2S2
Molecular Weight391.32 g/mol
Exact Mass389.98
IUPAC Name4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC
InChIInChI=1S/C12H15BrN4O2S2/c1-3-17-11(15-16-12(17)20-2)8-14-21(18,19)10-6-4-9(13)5-7-10/h4-7,14H,3,8H2,1-2H3
InChIKeyIOORNOVSNAOCSR-UHFFFAOYSA-N
XLogP2.26
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 3836965) is 4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SC.
What is the InChIKey of 4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is IOORNOVSNAOCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S2/c1-3-17-11(15-16-12(17)20-2)8-14-21(18,19)10-6-4-9(13)5-7-10/h4-7,14H,3,8H2,1-2H3.
What are the key properties of 4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 391.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 3836965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).