2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide

C25H26N4O3S — CID 55561497

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(C(C)N(C)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-18(20-11-13-21(31-3)14-12-20)28(2)23(30)17-33-25-27-26-24(22-10-7-15-32-22)29(25)16-19-8-5-4-6-9-19/h4-15,18H,16-17H2,1-3H3
InChIKeyHXIHXAJXIGHUGB-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.91
Rot. Bonds9

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide (PubChem CID 55561497) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
PubChem CID55561497
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(C(C)N(C)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-18(20-11-13-21(31-3)14-12-20)28(2)23(30)17-33-25-27-26-24(22-10-7-15-32-22)29(25)16-19-8-5-4-6-9-19/h4-15,18H,16-17H2,1-3H3
InChIKeyHXIHXAJXIGHUGB-UHFFFAOYSA-N
XLogP4.91
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 55431025
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)acetamide
CID 55587514
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 2703782
1-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55923406
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-heptan-2-yl]acetamide
CID 8575349
N-benzyl-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16513591
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 23887366
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2129129
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 4856676
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2106175

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide (CID 55561497) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide is COc1ccc(C(C)N(C)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide?
The InChIKey is HXIHXAJXIGHUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-18(20-11-13-21(31-3)14-12-20)28(2)23(30)17-33-25-27-26-24(22-10-7-15-32-22)29(25)16-19-8-5-4-6-9-19/h4-15,18H,16-17H2,1-3H3.
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide has a molecular weight of 462.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 55561497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).