2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

C21H20N4O3S — CID 83273797

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCn1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccco1
InChIInChI=1S/C21H20N4O3S/c1-2-25-19(18-10-6-12-28-18)23-24-21(25)29-14-15-7-3-4-9-17(15)20(26)22-13-16-8-5-11-27-16/h3-12H,2,13-14H2,1H3,(H,22,26)
InChIKeyADIMMPNHSMXTND-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.37
Rot. Bonds8

About 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 83273797) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID83273797
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCCn1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccco1
InChIInChI=1S/C21H20N4O3S/c1-2-25-19(18-10-6-12-28-18)23-24-21(25)29-14-15-7-3-4-9-17(15)20(26)22-13-16-8-5-11-27-16/h3-12H,2,13-14H2,1H3,(H,22,26)
InChIKeyADIMMPNHSMXTND-UHFFFAOYSA-N
XLogP4.37
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide with MolForge

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Related Compounds

[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 83274002
N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83274475
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 860651
N-(furan-2-ylmethyl)-2-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 97037301
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 46134888
N-(furan-2-ylmethyl)-2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275899
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17378069
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 83275085
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 937641

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 83273797) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is CCn1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is ADIMMPNHSMXTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-2-25-19(18-10-6-12-28-18)23-24-21(25)29-14-15-7-3-4-9-17(15)20(26)22-13-16-8-5-11-27-16/h3-12H,2,13-14H2,1H3,(H,22,26).
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 408.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 83273797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).