N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

C17H16ClN5O3S — CID 4790912

IUPACN'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN5O3S/c1-2-23-15(11-5-7-12(18)8-6-11)20-22-17(23)27-10-14(24)19-21-16(25)13-4-3-9-26-13/h3-9H,2,10H2,1H3,(H,19,24)(H,21,25)
InChIKeyRJSGDVKEYXYVIF-UHFFFAOYSA-N
MW405.87 g/mol
LogP2.76
Rot. Bonds6

About N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (PubChem CID 4790912) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
PubChem CID4790912
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC NameN'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN5O3S/c1-2-23-15(11-5-7-12(18)8-6-11)20-22-17(23)27-10-14(24)19-21-16(25)13-4-3-9-26-13/h3-9H,2,10H2,1H3,(H,19,24)(H,21,25)
InChIKeyRJSGDVKEYXYVIF-UHFFFAOYSA-N
XLogP2.76
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide with MolForge

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Related Compounds

N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3498590
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CID 3980659
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CID 18159501
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CID 3768458
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 1135996
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CID 41259307
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2660015
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1289343
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 136902152
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (CID 4790912) is N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is CCn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The InChIKey is RJSGDVKEYXYVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c1-2-23-15(11-5-7-12(18)8-6-11)20-22-17(23)27-10-14(24)19-21-16(25)13-4-3-9-26-13/h3-9H,2,10H2,1H3,(H,19,24)(H,21,25).
What are the key properties of N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide has a molecular weight of 405.87 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 4790912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).