N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide

C15H13ClN6O2S — CID 78846210

IUPACN'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)NNC(=O)c1ccc[nH]1
InChIInChI=1S/C15H13ClN6O2S/c16-10-3-1-4-11(7-10)22-9-18-21-15(22)25-8-13(23)19-20-14(24)12-5-2-6-17-12/h1-7,9,17H,8H2,(H,19,23)(H,20,24)
InChIKeyOTIYQKFFHDOAQF-UHFFFAOYSA-N
MW376.83 g/mol
LogP1.80
Rot. Bonds5

About N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide

N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 78846210) has the molecular formula C15H13ClN6O2S and a molecular weight of 376.83 g/mol. Its IUPAC name is N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID78846210
Molecular FormulaC15H13ClN6O2S
Molecular Weight376.83 g/mol
Exact Mass376.05
IUPAC NameN'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)NNC(=O)c1ccc[nH]1
InChIInChI=1S/C15H13ClN6O2S/c16-10-3-1-4-11(7-10)22-9-18-21-15(22)25-8-13(23)19-20-14(24)12-5-2-6-17-12/h1-7,9,17H,8H2,(H,19,23)(H,20,24)
InChIKeyOTIYQKFFHDOAQF-UHFFFAOYSA-N
XLogP1.80
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-dimethylbutyl)acetamide
CID 34712063
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40568627
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide
CID 24667704
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N-(2-chloro-4-methylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568602
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
3-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879424
4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 40568659

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide (CID 78846210) is N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide is O=C(CSc1nncn1-c1cccc(Cl)c1)NNC(=O)c1ccc[nH]1.
What is the InChIKey of N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is OTIYQKFFHDOAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O2S/c16-10-3-1-4-11(7-10)22-9-18-21-15(22)25-8-13(23)19-20-14(24)12-5-2-6-17-12/h1-7,9,17H,8H2,(H,19,23)(H,20,24).
What are the key properties of N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide?
N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 376.83 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 78846210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).