1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide

C9H18N4O2S2 — CID 139668691

IUPAC1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide
SMILESCCCCc1nc(SCS(=O)(=O)N(C)C)n[nH]1
InChIInChI=1S/C9H18N4O2S2/c1-4-5-6-8-10-9(12-11-8)16-7-17(14,15)13(2)3/h4-7H2,1-3H3,(H,10,11,12)
InChIKeyXEOSZZVLMUTXDH-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.09
Rot. Bonds7

About 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide

1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide (PubChem CID 139668691) has the molecular formula C9H18N4O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide
PubChem CID139668691
Molecular FormulaC9H18N4O2S2
Molecular Weight278.40 g/mol
Exact Mass278.09
IUPAC Name1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide
SMILESCCCCc1nc(SCS(=O)(=O)N(C)C)n[nH]1
InChIInChI=1S/C9H18N4O2S2/c1-4-5-6-8-10-9(12-11-8)16-7-17(14,15)13(2)3/h4-7H2,1-3H3,(H,10,11,12)
InChIKeyXEOSZZVLMUTXDH-UHFFFAOYSA-N
XLogP1.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide (CID 139668691) is 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide is CCCCc1nc(SCS(=O)(=O)N(C)C)n[nH]1.
What is the InChIKey of 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is XEOSZZVLMUTXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S2/c1-4-5-6-8-10-9(12-11-8)16-7-17(14,15)13(2)3/h4-7H2,1-3H3,(H,10,11,12).
What are the key properties of 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide?
1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 278.40 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 139668691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).