5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole

C5H6N5S+ — CID 91210059

IUPAC5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole
SMILESc1nsc(C[n+]2cnc[nH]2)n1
InChIInChI=1S/C5H5N5S/c1(5-7-3-9-11-5)10-4-6-2-8-10/h2-4H,1H2/p+1
InChIKeyUTABSXIMOMKKLG-UHFFFAOYSA-O
MW168.21 g/mol
LogP-0.40
Rot. Bonds2

About 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole

5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole (PubChem CID 91210059) has the molecular formula C5H6N5S+ and a molecular weight of 168.21 g/mol. Its IUPAC name is 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole
PubChem CID91210059
Molecular FormulaC5H6N5S+
Molecular Weight168.21 g/mol
Exact Mass168.03
IUPAC Name5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole
SMILESc1nsc(C[n+]2cnc[nH]2)n1
InChIInChI=1S/C5H5N5S/c1(5-7-3-9-11-5)10-4-6-2-8-10/h2-4H,1H2/p+1
InChIKeyUTABSXIMOMKKLG-UHFFFAOYSA-O
XLogP-0.40
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole (CID 91210059) is 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole is c1nsc(C[n+]2cnc[nH]2)n1.
What is the InChIKey of 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole?
The InChIKey is UTABSXIMOMKKLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H5N5S/c1(5-7-3-9-11-5)10-4-6-2-8-10/h2-4H,1H2/p+1.
What are the key properties of 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole?
5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole has a molecular weight of 168.21 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-1,2,4-triazol-2-ium-2-ylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 91210059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).