2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C21H22N6OS — CID 17470523

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)CSC(C)c1nc2ccccc2[nH]1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H22N6OS/c1-14(16-7-9-17(10-8-16)27-13-22-12-23-27)24-20(28)11-29-15(2)21-25-18-5-3-4-6-19(18)26-21/h3-10,12-15H,11H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyKAUDANDLRQJUMA-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.82
Rot. Bonds7

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 17470523) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID17470523
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCC(NC(=O)CSC(C)c1nc2ccccc2[nH]1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H22N6OS/c1-14(16-7-9-17(10-8-16)27-13-22-12-23-27)24-20(28)11-29-15(2)21-25-18-5-3-4-6-19(18)26-21/h3-10,12-15H,11H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyKAUDANDLRQJUMA-UHFFFAOYSA-N
XLogP3.82
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 17470523) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is CC(NC(=O)CSC(C)c1nc2ccccc2[nH]1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is KAUDANDLRQJUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14(16-7-9-17(10-8-16)27-13-22-12-23-27)24-20(28)11-29-15(2)21-25-18-5-3-4-6-19(18)26-21/h3-10,12-15H,11H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 406.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 17470523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).