1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H22ClN3OS — CID 2743443

IUPAC1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCCCc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-2-3-4-5-15-6-8-17(9-7-15)20-23-21(25-24-20)27-14-19(26)16-10-12-18(22)13-11-16/h6-13H,2-5,14H2,1H3,(H,23,24,25)
InChIKeyALNKTGWZCVNRRY-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.83
Rot. Bonds9

About 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2743443) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2743443
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCCCc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-2-3-4-5-15-6-8-17(9-7-15)20-23-21(25-24-20)27-14-19(26)16-10-12-18(22)13-11-16/h6-13H,2-5,14H2,1H3,(H,23,24,25)
InChIKeyALNKTGWZCVNRRY-UHFFFAOYSA-N
XLogP5.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7914299
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132858035
5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
CID 2743439
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
N-[2-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 17433213
N-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 4855500
N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide
CID 7908419
1-(4-fluorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333109
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31120453
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 718880
N-[[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
CID 17395719

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2743443) is 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCCCc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ALNKTGWZCVNRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-2-3-4-5-15-6-8-17(9-7-15)20-23-21(25-24-20)27-14-19(26)16-10-12-18(22)13-11-16/h6-13H,2-5,14H2,1H3,(H,23,24,25).
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 399.95 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2743443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).