3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate

C5H8N3O3S- — CID 4155245

IUPAC3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCc1ncn[nH]1
InChIInChI=1S/C5H9N3O3S/c9-12(10,11)3-1-2-5-6-4-7-8-5/h4H,1-3H2,(H,6,7,8)(H,9,10,11)/p-1
InChIKeyHCCAEKCVDAKFAD-UHFFFAOYSA-M
MW190.20 g/mol
LogP-0.72
Rot. Bonds4

About 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate

3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate (PubChem CID 4155245) has the molecular formula C5H8N3O3S- and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate
PubChem CID4155245
Molecular FormulaC5H8N3O3S-
Molecular Weight190.20 g/mol
Exact Mass190.03
IUPAC Name3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCc1ncn[nH]1
InChIInChI=1S/C5H9N3O3S/c9-12(10,11)3-1-2-5-6-4-7-8-5/h4H,1-3H2,(H,6,7,8)(H,9,10,11)/p-1
InChIKeyHCCAEKCVDAKFAD-UHFFFAOYSA-M
XLogP-0.72
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1H-1,2,4-triazol-3-yl)methanesulfonyl fluoride
CID 54247188
1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64529871
1,1-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 64530110
1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64531869
4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide
CID 83059718
4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
CID 83059850
4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 83059989
2-(1H-1,2,4-triazol-3-yl)ethane-1-sulfonyl fluoride
CID 165869227
2-(1H-1,2,4-triazol-5-yl)ethanethial
CID 20144885
1-(1H-1,2,4-triazol-5-yl)ethanethiol
CID 20487089
2-(1H-1,2,4-triazol-5-yl)ethanesulfonic acid
CID 21074446
[3-methylsulfonyl-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 53866953

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate (CID 4155245) is 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate is O=S(=O)([O-])CCCc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate?
The InChIKey is HCCAEKCVDAKFAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N3O3S/c9-12(10,11)3-1-2-5-6-4-7-8-5/h4H,1-3H2,(H,6,7,8)(H,9,10,11)/p-1.
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate?
3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate has a molecular weight of 190.20 g/mol, XLogP of -0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)propane-1-sulfonate is sourced from PubChem (CID 4155245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).