N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H21N5O2S — CID 1132371

IUPACN-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H21N5O2S/c1-2-16-5-7-18(8-6-16)24-20(28)15-30-22-26-25-21(17-9-11-23-12-10-17)27(22)14-19-4-3-13-29-19/h3-13H,2,14-15H2,1H3,(H,24,28)
InChIKeyASNUZFGBHJIBML-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.27
Rot. Bonds8

About N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1132371) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1132371
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H21N5O2S/c1-2-16-5-7-18(8-6-16)24-20(28)15-30-22-26-25-21(17-9-11-23-12-10-17)27(22)14-19-4-3-13-29-19/h3-13H,2,14-15H2,1H3,(H,24,28)
InChIKeyASNUZFGBHJIBML-UHFFFAOYSA-N
XLogP4.27
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975345
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2012372
N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071133
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17421899
N-[4-(dimethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3950194
2-[[4-(furan-2-ylmethyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2048524
N-(4-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 662687
N-[4-(diethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3752559
methyl 4-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1071137
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181215
2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1081740

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1132371) is N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ASNUZFGBHJIBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-16-5-7-18(8-6-16)24-20(28)15-30-22-26-25-21(17-9-11-23-12-10-17)27(22)14-19-4-3-13-29-19/h3-13H,2,14-15H2,1H3,(H,24,28).
What are the key properties of N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1132371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).