2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

C16H14ClN5OS — CID 127044745

IUPAC2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESNc1ccccc1-c1nc(SCC(=O)Nc2ccccc2Cl)n[nH]1
InChIInChI=1S/C16H14ClN5OS/c17-11-6-2-4-8-13(11)19-14(23)9-24-16-20-15(21-22-16)10-5-1-3-7-12(10)18/h1-8H,9,18H2,(H,19,23)(H,20,21,22)
InChIKeyIUMHAHIOGIRMGX-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.44
Rot. Bonds5

About 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 127044745) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID127044745
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC Name2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESNc1ccccc1-c1nc(SCC(=O)Nc2ccccc2Cl)n[nH]1
InChIInChI=1S/C16H14ClN5OS/c17-11-6-2-4-8-13(11)19-14(23)9-24-16-20-15(21-22-16)10-5-1-3-7-12(10)18/h1-8H,9,18H2,(H,19,23)(H,20,21,22)
InChIKeyIUMHAHIOGIRMGX-UHFFFAOYSA-N
XLogP3.44
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 127044745) is 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is Nc1ccccc1-c1nc(SCC(=O)Nc2ccccc2Cl)n[nH]1.
What is the InChIKey of 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is IUMHAHIOGIRMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c17-11-6-2-4-8-13(11)19-14(23)9-24-16-20-15(21-22-16)10-5-1-3-7-12(10)18/h1-8H,9,18H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 359.84 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 127044745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).