2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone

C19H18ClN3O2S — CID 40583205

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-3-25-16-8-5-14(6-9-16)18(24)11-26-19-22-21-12-23(19)15-7-4-13(2)17(20)10-15/h4-10,12H,3,11H2,1-2H3
InChIKeyJYOZOXRKQQAARF-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.60
Rot. Bonds7

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone (PubChem CID 40583205) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
PubChem CID40583205
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-3-25-16-8-5-14(6-9-16)18(24)11-26-19-22-21-12-23(19)15-7-4-13(2)17(20)10-15/h4-10,12H,3,11H2,1-2H3
InChIKeyJYOZOXRKQQAARF-UHFFFAOYSA-N
XLogP4.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40568353
(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488280
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126
4-chloro-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 18284797
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 24663971
4-(3-chloro-4-methylphenyl)-3-[3-(4-methoxyphenoxy)propylsulfanyl]-1,2,4-triazole
CID 55391537
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 41426707
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 134039951
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509188
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
N-(5-chloro-2-methylphenyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583356
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone (CID 40583205) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone?
The InChIKey is JYOZOXRKQQAARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-3-25-16-8-5-14(6-9-16)18(24)11-26-19-22-21-12-23(19)15-7-4-13(2)17(20)10-15/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone has a molecular weight of 387.89 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 40583205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).