5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C9H7N5S — CID 83534673

IUPAC5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc3nc[nH]c3c2)[nH][nH]1
InChIInChI=1S/C9H7N5S/c15-9-12-8(13-14-9)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H2,12,13,14,15)
InChIKeyBIVVWJSWBJJLLI-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.01
Rot. Bonds1

About 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 83534673) has the molecular formula C9H7N5S and a molecular weight of 217.26 g/mol. Its IUPAC name is 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID83534673
Molecular FormulaC9H7N5S
Molecular Weight217.26 g/mol
Exact Mass217.04
IUPAC Name5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc3nc[nH]c3c2)[nH][nH]1
InChIInChI=1S/C9H7N5S/c15-9-12-8(13-14-9)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H2,12,13,14,15)
InChIKeyBIVVWJSWBJJLLI-UHFFFAOYSA-N
XLogP2.01
TPSA73.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 83534673) is 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccc3nc[nH]c3c2)[nH][nH]1.
What is the InChIKey of 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is BIVVWJSWBJJLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5S/c15-9-12-8(13-14-9)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H2,12,13,14,15).
What are the key properties of 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 217.26 g/mol, XLogP of 2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3H-benzimidazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 83534673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).