(3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H14ClN3O3S — CID 87011725

IUPAC(3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(=O)c1cccc(OC(=O)CSc2nncn2-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H14ClN3O3S/c1-12(23)13-4-2-7-16(8-13)25-17(24)10-26-18-21-20-11-22(18)15-6-3-5-14(19)9-15/h2-9,11H,10H2,1H3
InChIKeyYUBVUDCSIVXADM-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.82
Rot. Bonds6

About (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

(3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 87011725) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID87011725
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name(3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(=O)c1cccc(OC(=O)CSc2nncn2-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H14ClN3O3S/c1-12(23)13-4-2-7-16(8-13)25-17(24)10-26-18-21-20-11-22(18)15-6-3-5-14(19)9-15/h2-9,11H,10H2,1H3
InChIKeyYUBVUDCSIVXADM-UHFFFAOYSA-N
XLogP3.82
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40568353
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
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]-1-(2-methoxyphenyl)ethanone
CID 18129203
4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 55321628
N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31510893
N-(2-chloro-4-methylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568602
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
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
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 87011725) is (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(=O)c1cccc(OC(=O)CSc2nncn2-c2cccc(Cl)c2)c1.
What is the InChIKey of (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is YUBVUDCSIVXADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-12(23)13-4-2-7-16(8-13)25-17(24)10-26-18-21-20-11-22(18)15-6-3-5-14(19)9-15/h2-9,11H,10H2,1H3.
What are the key properties of (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
(3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 387.85 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 87011725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).