3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione

C12H12FN5S — CID 106301758

IUPAC3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCCn1cnnc1Cn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H12FN5S/c1-2-17-7-14-16-11(17)6-18-10-4-3-8(13)5-9(10)15-12(18)19/h3-5,7H,2,6H2,1H3,(H,15,19)
InChIKeyHGKIZOAOBWWSDI-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.50
Rot. Bonds3

About 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione

3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 106301758) has the molecular formula C12H12FN5S and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
PubChem CID106301758
Molecular FormulaC12H12FN5S
Molecular Weight277.33 g/mol
Exact Mass277.08
IUPAC Name3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCCn1cnnc1Cn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H12FN5S/c1-2-17-7-14-16-11(17)6-18-10-4-3-8(13)5-9(10)15-12(18)19/h3-5,7H,2,6H2,1H3,(H,15,19)
InChIKeyHGKIZOAOBWWSDI-UHFFFAOYSA-N
XLogP2.50
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione (CID 106301758) is 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione is CCn1cnnc1Cn1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is HGKIZOAOBWWSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5S/c1-2-17-7-14-16-11(17)6-18-10-4-3-8(13)5-9(10)15-12(18)19/h3-5,7H,2,6H2,1H3,(H,15,19).
What are the key properties of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione?
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 277.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 106301758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).