1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol

C6H13N3S+2 — CID 20717640

IUPAC1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol
SMILESCc1n(C)[n+](C)c(S)[n+]1C
InChIInChI=1S/C6H12N3S/c1-5-7(2)6(10)9(4)8(5)3/h1-4H3/q+1/p+1
InChIKeyIHGUOPUGJONPLZ-UHFFFAOYSA-O
MW159.26 g/mol
LogP-0.73
Rot. Bonds

About 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol

1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol (PubChem CID 20717640) has the molecular formula C6H13N3S+2 and a molecular weight of 159.26 g/mol. Its IUPAC name is 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol.

Molecular Properties

Compound Name1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol
PubChem CID20717640
Molecular FormulaC6H13N3S+2
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol
SMILESCc1n(C)[n+](C)c(S)[n+]1C
InChIInChI=1S/C6H12N3S/c1-5-7(2)6(10)9(4)8(5)3/h1-4H3/q+1/p+1
InChIKeyIHGUOPUGJONPLZ-UHFFFAOYSA-O
XLogP-0.73
TPSA12.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-Trimethyl-4H-1,2,4-triazole
CID 573470
1,3,4-Trimethyl-1,2,4-triazol-4-ium
CID 11796926
1,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997891
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997903
1,4,5-Trimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 13398471
4-Ethyl-1,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 14849501
1,5-Dimethyl-4-propan-2-yl-1,2,4-triazol-4-ium-3-thiolate
CID 21917670
3-Chloro-1,4,5-trimethyl-1,2,4-triazol-4-ium iodide
CID 132891317
3,4-Dimethyl-5-methylsulfanyl-1,2,4-triazole
CID 3228180
5-Ethyl-1,4-dimethyl-1,2,4-triazol-4-ium-3-thiolate
CID 10749448
(2,4-Dimethyl-1,2,4-triazol-4-ium-3-yl)methanethiol
CID 11779154
N,N,4,5-tetramethyl-1,2,4-triazol-3-amine
CID 12252716

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol?
The IUPAC name of 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol (CID 20717640) is 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol.
What is the SMILES notation for 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol?
The canonical SMILES for 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol is Cc1n(C)[n+](C)c(S)[n+]1C.
What is the InChIKey of 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol?
The InChIKey is IHGUOPUGJONPLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12N3S/c1-5-7(2)6(10)9(4)8(5)3/h1-4H3/q+1/p+1.
What are the key properties of 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol?
1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol has a molecular weight of 159.26 g/mol, XLogP of -0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetramethyl-1,2,4-triazole-2,4-diium-3-thiol is sourced from PubChem (CID 20717640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).