N-butyl-1H-1,2,4-triazole-5-sulfonamide

C6H12N4O2S — CID 595059

IUPACN-butyl-1H-1,2,4-triazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ncn[nH]1
InChIInChI=1S/C6H12N4O2S/c1-2-3-4-9-13(11,12)6-7-5-8-10-6/h5,9H,2-4H2,1H3,(H,7,8,10)
InChIKeyFXMSDLJEAICSOB-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.12
Rot. Bonds5

About N-butyl-1H-1,2,4-triazole-5-sulfonamide

N-butyl-1H-1,2,4-triazole-5-sulfonamide (PubChem CID 595059) has the molecular formula C6H12N4O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is N-butyl-1H-1,2,4-triazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-1H-1,2,4-triazole-5-sulfonamide
PubChem CID595059
Molecular FormulaC6H12N4O2S
Molecular Weight204.25 g/mol
Exact Mass204.07
IUPAC NameN-butyl-1H-1,2,4-triazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ncn[nH]1
InChIInChI=1S/C6H12N4O2S/c1-2-3-4-9-13(11,12)6-7-5-8-10-6/h5,9H,2-4H2,1H3,(H,7,8,10)
InChIKeyFXMSDLJEAICSOB-UHFFFAOYSA-N
XLogP-0.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1H-1,2,4-triazole-5-sulfonamide?
The IUPAC name of N-butyl-1H-1,2,4-triazole-5-sulfonamide (CID 595059) is N-butyl-1H-1,2,4-triazole-5-sulfonamide.
What is the SMILES notation for N-butyl-1H-1,2,4-triazole-5-sulfonamide?
The canonical SMILES for N-butyl-1H-1,2,4-triazole-5-sulfonamide is CCCCNS(=O)(=O)c1ncn[nH]1.
What is the InChIKey of N-butyl-1H-1,2,4-triazole-5-sulfonamide?
The InChIKey is FXMSDLJEAICSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S/c1-2-3-4-9-13(11,12)6-7-5-8-10-6/h5,9H,2-4H2,1H3,(H,7,8,10).
What are the key properties of N-butyl-1H-1,2,4-triazole-5-sulfonamide?
N-butyl-1H-1,2,4-triazole-5-sulfonamide has a molecular weight of 204.25 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1H-1,2,4-triazole-5-sulfonamide is sourced from PubChem (CID 595059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).