2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide

C20H20ClN5O2S — CID 3768458

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
SMILESCCn1c(SCC(=O)NN=CC(C)=Cc2ccco2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-3-26-19(15-6-8-16(21)9-7-15)24-25-20(26)29-13-18(27)23-22-12-14(2)11-17-5-4-10-28-17/h4-12H,3,13H2,1-2H3,(H,23,27)
InChIKeyXIOCCMLHDHXSSQ-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.51
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide (PubChem CID 3768458) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
PubChem CID3768458
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
SMILESCCn1c(SCC(=O)NN=CC(C)=Cc2ccco2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-3-26-19(15-6-8-16(21)9-7-15)24-25-20(26)29-13-18(27)23-22-12-14(2)11-17-5-4-10-28-17/h4-12H,3,13H2,1-2H3,(H,23,27)
InChIKeyXIOCCMLHDHXSSQ-UHFFFAOYSA-N
XLogP4.51
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
CID 6886312
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
CID 4594085
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6867126
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide
CID 6866837
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
CID 6867555
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6886598
N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 4790912
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
CID 6374695
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 1419994
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4594448
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135641659
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136757645

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide (CID 3768458) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide is CCn1c(SCC(=O)NN=CC(C)=Cc2ccco2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?
The InChIKey is XIOCCMLHDHXSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-3-26-19(15-6-8-16(21)9-7-15)24-25-20(26)29-13-18(27)23-22-12-14(2)11-17-5-4-10-28-17/h4-12H,3,13H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide has a molecular weight of 429.93 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 3768458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).