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

C11H13BrN4O2S2 — CID 1476085

IUPAC4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C11H13BrN4O2S2/c1-16-10(14-15-11(16)19-2)7-13-20(17,18)9-5-3-8(12)4-6-9/h3-6,13H,7H2,1-2H3
InChIKeyBERLINMVPFLBRW-UHFFFAOYSA-N
MW377.29 g/mol
LogP1.78
Rot. Bonds5

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

4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 1476085) has the molecular formula C11H13BrN4O2S2 and a molecular weight of 377.29 g/mol. Its IUPAC name is 4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID1476085
Molecular FormulaC11H13BrN4O2S2
Molecular Weight377.29 g/mol
Exact Mass375.97
IUPAC Name4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C11H13BrN4O2S2/c1-16-10(14-15-11(16)19-2)7-13-20(17,18)9-5-3-8(12)4-6-9/h3-6,13H,7H2,1-2H3
InChIKeyBERLINMVPFLBRW-UHFFFAOYSA-N
XLogP1.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Bromo-N-[2-(4-methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-ethyl]-benzenesulfonamide
CID 3232107
2-Bromo-N-[2-(4-ethyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-ethyl]-benzenesulfonamide
CID 3232108
4-bromo-N-{[4-methyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 3280756
4-bromo-N-{[4-ethyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 3836965
4-Fluoro-N-(4-methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-benzenesulfonamide
CID 3232064
methyl 2-{[5-({[(4-bromophenyl)sulfonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 1476114
N-{[4-allyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-bromobenzenesulfonamide
CID 3731075
N-{[5-(sec-butylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-fluorobenzenesulfonamide
CID 3774819
4-Bromo-N-[2-(4-methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-ethyl]-benzenesulfonamide
CID 6489585
4-bromo-N-({4-ethyl-5-[(3-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzenesulfonamide
CID 3342914
2-bromo-6-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 71970293
4-bromo-N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]-2,5-difluorobenzenesulfonamide
CID 57698976

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 1476085) is 4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is CSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C.
What is the InChIKey of 4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is BERLINMVPFLBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S2/c1-16-10(14-15-11(16)19-2)7-13-20(17,18)9-5-3-8(12)4-6-9/h3-6,13H,7H2,1-2H3.
What are the key properties of 4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 377.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1476085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).