1,4,5-trimethyl-1,2,4-triazolidine-3-thiol

C5H13N3S — CID 18341686

IUPAC1,4,5-trimethyl-1,2,4-triazolidine-3-thiol
SMILESCC1N(C)NC(S)N1C
InChIInChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3
InChIKeyNKCUSFFPYGNZIH-UHFFFAOYSA-N
MW147.25 g/mol
LogP-0.07
Rot. Bonds

About 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol

1,4,5-trimethyl-1,2,4-triazolidine-3-thiol (PubChem CID 18341686) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol.

Molecular Properties

Compound Name1,4,5-trimethyl-1,2,4-triazolidine-3-thiol
PubChem CID18341686
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1,4,5-trimethyl-1,2,4-triazolidine-3-thiol
SMILESCC1N(C)NC(S)N1C
InChIInChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3
InChIKeyNKCUSFFPYGNZIH-UHFFFAOYSA-N
XLogP-0.07
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4,5-Trimethyl-1,2,4-triazolidine-3-thiolate
CID 18341685
1,4,5-Trimethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 18341687
4-Amino-1-ethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 18341803
4-Ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 18341829
4-Ethyl-1-methyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 18341831
1,4,5-Trimethyl-1,2,4-triazolidine-3-thione
CID 20615651
4-Amino-1-ethyl-1,2,4-triazolidine-3-thiolate
CID 23394792
4-Ethyl-1,5-dimethyl-1,2,4-triazolidine-3-thiolate
CID 23394807
4-Ethyl-1-methyl-1,2,4-triazolidine-3-thiolate
CID 23394808
1,4,5-Trimethyl-1,2,4-triazolidin-1-ium-3-thiolate
CID 58680012
4-[2-(Dimethylamino)ethyl]-1,5-dimethyl-1,2,4-triazolidine-3-thiol
CID 58738709
4-Ethyl-1,5-dimethyl-1,2,4-triazolidin-4-ium-3-thiolate
CID 58738800

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol?
The IUPAC name of 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol (CID 18341686) is 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol.
What is the SMILES notation for 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol?
The canonical SMILES for 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol is CC1N(C)NC(S)N1C.
What is the InChIKey of 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol?
The InChIKey is NKCUSFFPYGNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-4-7(2)5(9)6-8(4)3/h4-6,9H,1-3H3.
What are the key properties of 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol?
1,4,5-trimethyl-1,2,4-triazolidine-3-thiol has a molecular weight of 147.25 g/mol, XLogP of -0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-1,2,4-triazolidine-3-thiol is sourced from PubChem (CID 18341686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).