2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide

C15H18N6OS — CID 77086029

IUPAC2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
SMILESCC(C(=O)NCCSc1nncn1C)n1cnc2ccccc21
InChIInChI=1S/C15H18N6OS/c1-11(21-9-17-12-5-3-4-6-13(12)21)14(22)16-7-8-23-15-19-18-10-20(15)2/h3-6,9-11H,7-8H2,1-2H3,(H,16,22)
InChIKeyJGRRNKQOTUFSEU-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.63
Rot. Bonds6

About 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide

2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide (PubChem CID 77086029) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
PubChem CID77086029
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
SMILESCC(C(=O)NCCSc1nncn1C)n1cnc2ccccc21
InChIInChI=1S/C15H18N6OS/c1-11(21-9-17-12-5-3-4-6-13(12)21)14(22)16-7-8-23-15-19-18-10-20(15)2/h3-6,9-11H,7-8H2,1-2H3,(H,16,22)
InChIKeyJGRRNKQOTUFSEU-UHFFFAOYSA-N
XLogP1.63
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
The IUPAC name of 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide (CID 77086029) is 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide is CC(C(=O)NCCSc1nncn1C)n1cnc2ccccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
The InChIKey is JGRRNKQOTUFSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-11(21-9-17-12-5-3-4-6-13(12)21)14(22)16-7-8-23-15-19-18-10-20(15)2/h3-6,9-11H,7-8H2,1-2H3,(H,16,22).
What are the key properties of 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide has a molecular weight of 330.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide is sourced from PubChem (CID 77086029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).