N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide

C10H18N4O3S — CID 64531284

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide
SMILESO=S(=O)(NCCCc1ncn[nH]1)C1CCOCC1
InChIInChI=1S/C10H18N4O3S/c15-18(16,9-3-6-17-7-4-9)13-5-1-2-10-11-8-12-14-10/h8-9,13H,1-7H2,(H,11,12,14)
InChIKeyDLNDGDYQWFKZIV-UHFFFAOYSA-N
MW274.35 g/mol
LogP-0.16
Rot. Bonds6

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide

N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide (PubChem CID 64531284) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide
PubChem CID64531284
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide
SMILESO=S(=O)(NCCCc1ncn[nH]1)C1CCOCC1
InChIInChI=1S/C10H18N4O3S/c15-18(16,9-3-6-17-7-4-9)13-5-1-2-10-11-8-12-14-10/h8-9,13H,1-7H2,(H,11,12,14)
InChIKeyDLNDGDYQWFKZIV-UHFFFAOYSA-N
XLogP-0.16
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide (CID 64531284) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide is O=S(=O)(NCCCc1ncn[nH]1)C1CCOCC1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide?
The InChIKey is DLNDGDYQWFKZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c15-18(16,9-3-6-17-7-4-9)13-5-1-2-10-11-8-12-14-10/h8-9,13H,1-7H2,(H,11,12,14).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide has a molecular weight of 274.35 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-sulfonamide is sourced from PubChem (CID 64531284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).