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

C12H12FN5S — CID 63330061

IUPAC7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1cnnc1CCn1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C12H12FN5S/c1-17-7-14-16-10(17)5-6-18-9-4-2-3-8(13)11(9)15-12(18)19/h2-4,7H,5-6H2,1H3,(H,15,19)
InChIKeyFEARTPHBKNUIIW-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.21
Rot. Bonds3

About 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione

7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 63330061) has the molecular formula C12H12FN5S and a molecular weight of 277.33 g/mol. Its IUPAC name is 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID63330061
Molecular FormulaC12H12FN5S
Molecular Weight277.33 g/mol
Exact Mass277.08
IUPAC Name7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1cnnc1CCn1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C12H12FN5S/c1-17-7-14-16-10(17)5-6-18-9-4-2-3-8(13)11(9)15-12(18)19/h2-4,7H,5-6H2,1H3,(H,15,19)
InChIKeyFEARTPHBKNUIIW-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, N,N-diethyl-
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2-(3-Methyl-4H-1,2,4-triazol-4-yl)benzenamine
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1-(3-Fluorophenyl)-N-methyl-1H-1,2,4-triazole-3-methanamine
CID 115024510
10-Fluoro-6-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 123337092
10-Fluoro-6-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
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5-Fluoro-2-(3-methyl-1H-1,2,4-triazol-1-yl)benzenamine
CID 139415540

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 63330061) is 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cn1cnnc1CCn1c(=S)[nH]c2c(F)cccc21.
What is the InChIKey of 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is FEARTPHBKNUIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5S/c1-17-7-14-16-10(17)5-6-18-9-4-2-3-8(13)11(9)15-12(18)19/h2-4,7H,5-6H2,1H3,(H,15,19).
What are the key properties of 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 277.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63330061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).