ethane;5-methyl-1,2,4-triazolidine-3-thione

C5H13N3S — CID 143300039

IUPACethane;5-methyl-1,2,4-triazolidine-3-thione
SMILESCC.CC1NNC(=S)N1
InChIInChI=1S/C3H7N3S.C2H6/c1-2-4-3(7)6-5-2;1-2/h2,5H,1H3,(H2,4,6,7);1-2H3
InChIKeyDFPNJHWPTFCUHX-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.34
Rot. Bonds

About ethane;5-methyl-1,2,4-triazolidine-3-thione

ethane;5-methyl-1,2,4-triazolidine-3-thione (PubChem CID 143300039) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is ethane;5-methyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Nameethane;5-methyl-1,2,4-triazolidine-3-thione
PubChem CID143300039
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Nameethane;5-methyl-1,2,4-triazolidine-3-thione
SMILESCC.CC1NNC(=S)N1
InChIInChI=1S/C3H7N3S.C2H6/c1-2-4-3(7)6-5-2;1-2/h2,5H,1H3,(H2,4,6,7);1-2H3
InChIKeyDFPNJHWPTFCUHX-UHFFFAOYSA-N
XLogP0.34
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1,2,4-triazolidine-3-thione?
The IUPAC name of ethane;5-methyl-1,2,4-triazolidine-3-thione (CID 143300039) is ethane;5-methyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for ethane;5-methyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for ethane;5-methyl-1,2,4-triazolidine-3-thione is CC.CC1NNC(=S)N1.
What is the InChIKey of ethane;5-methyl-1,2,4-triazolidine-3-thione?
The InChIKey is DFPNJHWPTFCUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3S.C2H6/c1-2-4-3(7)6-5-2;1-2/h2,5H,1H3,(H2,4,6,7);1-2H3.
What are the key properties of ethane;5-methyl-1,2,4-triazolidine-3-thione?
ethane;5-methyl-1,2,4-triazolidine-3-thione has a molecular weight of 147.25 g/mol, XLogP of 0.34, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 143300039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).