5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole

C5H7N3OS — CID 43187871

IUPAC5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESc1n[nH]c(SCC2CO2)n1
InChIInChI=1S/C5H7N3OS/c1-4(9-1)2-10-5-6-3-7-8-5/h3-4H,1-2H2,(H,6,7,8)
InChIKeyNMTINDDEDPRKRA-UHFFFAOYSA-N
MW157.20 g/mol
LogP0.30
Rot. Bonds3

About 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole

5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 43187871) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole
PubChem CID43187871
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC Name5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESc1n[nH]c(SCC2CO2)n1
InChIInChI=1S/C5H7N3OS/c1-4(9-1)2-10-5-6-3-7-8-5/h3-4H,1-2H2,(H,6,7,8)
InChIKeyNMTINDDEDPRKRA-UHFFFAOYSA-N
XLogP0.30
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole (CID 43187871) is 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole is c1n[nH]c(SCC2CO2)n1.
What is the InChIKey of 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is NMTINDDEDPRKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS/c1-4(9-1)2-10-5-6-3-7-8-5/h3-4H,1-2H2,(H,6,7,8).
What are the key properties of 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 157.20 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxiran-2-ylmethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 43187871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).