4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide

C13H18N4O2S2 — CID 25041410

IUPAC4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2nc(SC)n[nH]2)cc1
InChIInChI=1S/C13H18N4O2S2/c1-3-4-5-10-6-8-11(9-7-10)21(18,19)17-12-14-13(20-2)16-15-12/h6-9H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyRLTUSRDTNAURAQ-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.67
Rot. Bonds7

About 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide

4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 25041410) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID25041410
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2nc(SC)n[nH]2)cc1
InChIInChI=1S/C13H18N4O2S2/c1-3-4-5-10-6-8-11(9-7-10)21(18,19)17-12-14-13(20-2)16-15-12/h6-9H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyRLTUSRDTNAURAQ-UHFFFAOYSA-N
XLogP2.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3425929
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CID 3857522
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CID 3863299
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CID 3870708
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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 25041410) is 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2nc(SC)n[nH]2)cc1.
What is the InChIKey of 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is RLTUSRDTNAURAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-3-4-5-10-6-8-11(9-7-10)21(18,19)17-12-14-13(20-2)16-15-12/h6-9H,3-5H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 326.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 25041410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).