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

C13H15N5OS — CID 80689043

IUPAC5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CCc3ncn(C)n3)c2c1
InChIInChI=1S/C13H15N5OS/c1-17-8-14-12(16-17)5-6-18-11-7-9(19-2)3-4-10(11)15-13(18)20/h3-4,7-8H,5-6H2,1-2H3,(H,15,20)
InChIKeyRCMHQXJMZZZBGO-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.08
Rot. Bonds4

About 5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione

5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 80689043) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID80689043
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CCc3ncn(C)n3)c2c1
InChIInChI=1S/C13H15N5OS/c1-17-8-14-12(16-17)5-6-18-11-7-9(19-2)3-4-10(11)15-13(18)20/h3-4,7-8H,5-6H2,1-2H3,(H,15,20)
InChIKeyRCMHQXJMZZZBGO-UHFFFAOYSA-N
XLogP2.08
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 80689043) is 5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is COc1ccc2[nH]c(=S)n(CCc3ncn(C)n3)c2c1.
What is the InChIKey of 5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is RCMHQXJMZZZBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-17-8-14-12(16-17)5-6-18-11-7-9(19-2)3-4-10(11)15-13(18)20/h3-4,7-8H,5-6H2,1-2H3,(H,15,20).
What are the key properties of 5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 289.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 80689043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).