3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate

C7H13N3O4S — CID 136638429

IUPAC3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate
SMILESCn1nc(CCCOS(C)(=O)=O)[nH]c1=O
InChIInChI=1S/C7H13N3O4S/c1-10-7(11)8-6(9-10)4-3-5-14-15(2,12)13/h3-5H2,1-2H3,(H,8,9,11)
InChIKeyPGSZICHYHPGZSE-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.98
Rot. Bonds5

About 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate

3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate (PubChem CID 136638429) has the molecular formula C7H13N3O4S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate
PubChem CID136638429
Molecular FormulaC7H13N3O4S
Molecular Weight235.26 g/mol
Exact Mass235.06
IUPAC Name3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate
SMILESCn1nc(CCCOS(C)(=O)=O)[nH]c1=O
InChIInChI=1S/C7H13N3O4S/c1-10-7(11)8-6(9-10)4-3-5-14-15(2,12)13/h3-5H2,1-2H3,(H,8,9,11)
InChIKeyPGSZICHYHPGZSE-UHFFFAOYSA-N
XLogP-0.98
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 137002953

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate?
The IUPAC name of 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate (CID 136638429) is 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate?
The canonical SMILES for 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate is Cn1nc(CCCOS(C)(=O)=O)[nH]c1=O.
What is the InChIKey of 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate?
The InChIKey is PGSZICHYHPGZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4S/c1-10-7(11)8-6(9-10)4-3-5-14-15(2,12)13/h3-5H2,1-2H3,(H,8,9,11).
What are the key properties of 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate?
3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate has a molecular weight of 235.26 g/mol, XLogP of -0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate is sourced from PubChem (CID 136638429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).