N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide

C6H12N4O2S — CID 62945804

IUPACN-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ncn[nH]1
InChIInChI=1S/C6H12N4O2S/c1-2-3-4-13(11,12)10-6-7-5-8-9-6/h5H,2-4H2,1H3,(H2,7,8,9,10)
InChIKeyVMIZQFSLRFJFIQ-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.35
Rot. Bonds5

About N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide

N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide (PubChem CID 62945804) has the molecular formula C6H12N4O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide
PubChem CID62945804
Molecular FormulaC6H12N4O2S
Molecular Weight204.25 g/mol
Exact Mass204.07
IUPAC NameN-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ncn[nH]1
InChIInChI=1S/C6H12N4O2S/c1-2-3-4-13(11,12)10-6-7-5-8-9-6/h5H,2-4H2,1H3,(H2,7,8,9,10)
InChIKeyVMIZQFSLRFJFIQ-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide (CID 62945804) is N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide?
The InChIKey is VMIZQFSLRFJFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S/c1-2-3-4-13(11,12)10-6-7-5-8-9-6/h5H,2-4H2,1H3,(H2,7,8,9,10).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide?
N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide has a molecular weight of 204.25 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide is sourced from PubChem (CID 62945804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).