2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C24H22N6O2S — CID 645937

IUPAC2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C24H22N6O2S/c31-23(25-15-18-9-6-14-32-18)16-33-24-29-28-22(30(24)17-7-2-1-3-8-17)13-12-21-26-19-10-4-5-11-20(19)27-21/h1-11,14H,12-13,15-16H2,(H,25,31)(H,26,27)
InChIKeyVUAUUHBVOHBNMC-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.93
Rot. Bonds9

About 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 645937) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID645937
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C24H22N6O2S/c31-23(25-15-18-9-6-14-32-18)16-33-24-29-28-22(30(24)17-7-2-1-3-8-17)13-12-21-26-19-10-4-5-11-20(19)27-21/h1-11,14H,12-13,15-16H2,(H,25,31)(H,26,27)
InChIKeyVUAUUHBVOHBNMC-UHFFFAOYSA-N
XLogP3.93
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 645937) is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccco1.
What is the InChIKey of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is VUAUUHBVOHBNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c31-23(25-15-18-9-6-14-32-18)16-33-24-29-28-22(30(24)17-7-2-1-3-8-17)13-12-21-26-19-10-4-5-11-20(19)27-21/h1-11,14H,12-13,15-16H2,(H,25,31)(H,26,27).
What are the key properties of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 458.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 645937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).