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

C13H13BrN4O2S2 — CID 3280756

IUPAC4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESC#CCSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H13BrN4O2S2/c1-3-8-21-13-17-16-12(18(13)2)9-15-22(19,20)11-6-4-10(14)5-7-11/h1,4-7,15H,8-9H2,2H3
InChIKeyOIQIWPNWDCBNEF-UHFFFAOYSA-N
MW401.31 g/mol
LogP1.78
Rot. Bonds6

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

4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 3280756) has the molecular formula C13H13BrN4O2S2 and a molecular weight of 401.31 g/mol. Its IUPAC name is 4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID3280756
Molecular FormulaC13H13BrN4O2S2
Molecular Weight401.31 g/mol
Exact Mass399.97
IUPAC Name4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESC#CCSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H13BrN4O2S2/c1-3-8-21-13-17-16-12(18(13)2)9-15-22(19,20)11-6-4-10(14)5-7-11/h1,4-7,15H,8-9H2,2H3
InChIKeyOIQIWPNWDCBNEF-UHFFFAOYSA-N
XLogP1.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 3280756) is 4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is C#CCSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C.
What is the InChIKey of 4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is OIQIWPNWDCBNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2S2/c1-3-8-21-13-17-16-12(18(13)2)9-15-22(19,20)11-6-4-10(14)5-7-11/h1,4-7,15H,8-9H2,2H3.
What are the key properties of 4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-bromo-N-[(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 401.31 g/mol, XLogP of 1.78, 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-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 3280756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).