N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H21N5O3S — CID 1289866

IUPACN-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccco1
InChIInChI=1S/C27H21N5O3S/c1-2-32-25(21-14-9-15-34-21)30-31-27(32)36-17-22(33)29-26-20(16-28)23(18-10-5-3-6-11-18)24(35-26)19-12-7-4-8-13-19/h3-15H,2,17H2,1H3,(H,29,33)
InChIKeyKXNKUPGXISENMQ-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.09
Rot. Bonds8

About N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1289866) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1289866
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC NameN-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccco1
InChIInChI=1S/C27H21N5O3S/c1-2-32-25(21-14-9-15-34-21)30-31-27(32)36-17-22(33)29-26-20(16-28)23(18-10-5-3-6-11-18)24(35-26)19-12-7-4-8-13-19/h3-15H,2,17H2,1H3,(H,29,33)
InChIKeyKXNKUPGXISENMQ-UHFFFAOYSA-N
XLogP6.09
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1040306
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 1045572
2-(5-(2-furyl)-4-methyl(1,2,4-triazol-3-ylthio))-N-(2-phenylphenyl)acetamide
CID 662709
2-[5-(2-furyl)-4-(2-furylmethyl)(1,2,4-triazol-3-ylthio)]-N-(2-methoxy-5-methy lphenyl)acetamide
CID 662806
2-(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenethyl-acetamide
CID 860258
N-Benzyl-2-(4-benzyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1082891
2-(5-Furan-2-yl-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 1155188
N-(benzylcarbamoyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2093999
N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 2103886
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2194184
N-(3-cyano-4,5-diphenyl-2-furyl)-2-{[5-(3,5-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2219480

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1289866) is N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccco1.
What is the InChIKey of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KXNKUPGXISENMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c1-2-32-25(21-14-9-15-34-21)30-31-27(32)36-17-22(33)29-26-20(16-28)23(18-10-5-3-6-11-18)24(35-26)19-12-7-4-8-13-19/h3-15H,2,17H2,1H3,(H,29,33).
What are the key properties of N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.56 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1289866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).