4-(trioxidanylsulfanylmethyl)-2H-triazole

C3H5N3O3S — CID 58953028

IUPAC4-(trioxidanylsulfanylmethyl)-2H-triazole
SMILESOOOSCc1cn[nH]n1
InChIInChI=1S/C3H5N3O3S/c7-8-9-10-2-3-1-4-6-5-3/h1,7H,2H2,(H,4,5,6)
InChIKeyRYXNPUXNTLOWPH-UHFFFAOYSA-N
MW163.16 g/mol
LogP0.37
Rot. Bonds4

About 4-(trioxidanylsulfanylmethyl)-2H-triazole

4-(trioxidanylsulfanylmethyl)-2H-triazole (PubChem CID 58953028) has the molecular formula C3H5N3O3S and a molecular weight of 163.16 g/mol. Its IUPAC name is 4-(trioxidanylsulfanylmethyl)-2H-triazole.

Molecular Properties

Compound Name4-(trioxidanylsulfanylmethyl)-2H-triazole
PubChem CID58953028
Molecular FormulaC3H5N3O3S
Molecular Weight163.16 g/mol
Exact Mass163.01
IUPAC Name4-(trioxidanylsulfanylmethyl)-2H-triazole
SMILESOOOSCc1cn[nH]n1
InChIInChI=1S/C3H5N3O3S/c7-8-9-10-2-3-1-4-6-5-3/h1,7H,2H2,(H,4,5,6)
InChIKeyRYXNPUXNTLOWPH-UHFFFAOYSA-N
XLogP0.37
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.16
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trioxidanylsulfanylmethyl)-2H-triazole?
The IUPAC name of 4-(trioxidanylsulfanylmethyl)-2H-triazole (CID 58953028) is 4-(trioxidanylsulfanylmethyl)-2H-triazole.
What is the SMILES notation for 4-(trioxidanylsulfanylmethyl)-2H-triazole?
The canonical SMILES for 4-(trioxidanylsulfanylmethyl)-2H-triazole is OOOSCc1cn[nH]n1.
What is the InChIKey of 4-(trioxidanylsulfanylmethyl)-2H-triazole?
The InChIKey is RYXNPUXNTLOWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O3S/c7-8-9-10-2-3-1-4-6-5-3/h1,7H,2H2,(H,4,5,6).
What are the key properties of 4-(trioxidanylsulfanylmethyl)-2H-triazole?
4-(trioxidanylsulfanylmethyl)-2H-triazole has a molecular weight of 163.16 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trioxidanylsulfanylmethyl)-2H-triazole is sourced from PubChem (CID 58953028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).