5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione

C12H11Cl2N5S — CID 80689526

IUPAC5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1cnc(CCn2c(=S)[nH]c3cc(Cl)c(Cl)cc32)n1
InChIInChI=1S/C12H11Cl2N5S/c1-18-6-15-11(17-18)2-3-19-10-5-8(14)7(13)4-9(10)16-12(19)20/h4-6H,2-3H2,1H3,(H,16,20)
InChIKeyWTXNCUUKEUXXOU-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.38
Rot. Bonds3

About 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione

5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 80689526) has the molecular formula C12H11Cl2N5S and a molecular weight of 328.23 g/mol. Its IUPAC name is 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID80689526
Molecular FormulaC12H11Cl2N5S
Molecular Weight328.23 g/mol
Exact Mass327.01
IUPAC Name5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCn1cnc(CCn2c(=S)[nH]c3cc(Cl)c(Cl)cc32)n1
InChIInChI=1S/C12H11Cl2N5S/c1-18-6-15-11(17-18)2-3-19-10-5-8(14)7(13)4-9(10)16-12(19)20/h4-6H,2-3H2,1H3,(H,16,20)
InChIKeyWTXNCUUKEUXXOU-UHFFFAOYSA-N
XLogP3.38
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.38
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 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 80689526) is 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cn1cnc(CCn2c(=S)[nH]c3cc(Cl)c(Cl)cc32)n1.
What is the InChIKey of 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is WTXNCUUKEUXXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5S/c1-18-6-15-11(17-18)2-3-19-10-5-8(14)7(13)4-9(10)16-12(19)20/h4-6H,2-3H2,1H3,(H,16,20).
What are the key properties of 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 328.23 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 80689526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).