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

C17H16ClN5O2S2 — CID 3498590

IUPACN'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2cccs2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN5O2S2/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)
InChIKeyKFUWBUIKZLRZNB-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.23
Rot. Bonds6

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

N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide (PubChem CID 3498590) has the molecular formula C17H16ClN5O2S2 and a molecular weight of 421.94 g/mol. Its IUPAC name is N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
PubChem CID3498590
Molecular FormulaC17H16ClN5O2S2
Molecular Weight421.94 g/mol
Exact Mass421.04
IUPAC NameN'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2cccs2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN5O2S2/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)
InChIKeyKFUWBUIKZLRZNB-UHFFFAOYSA-N
XLogP3.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.23
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]thiophene-2-carbohydrazide with MolForge

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Related Compounds

N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3880126
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CID 4790912
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N'-[2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 5300385
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7181909
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
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CID 2660015
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 1373489
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide (CID 3498590) is N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide is CCn1c(SCC(=O)NNC(=O)c2cccs2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
The InChIKey is KFUWBUIKZLRZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S2/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]thiophene-2-carbohydrazide?
N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide has a molecular weight of 421.94 g/mol, XLogP of 3.23, 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]thiophene-2-carbohydrazide is sourced from PubChem (CID 3498590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).