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

C19H18ClN3O2S — CID 15991478

IUPAC1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCOc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-2-11-25-16-9-5-14(6-10-16)18-21-19(23-22-18)26-12-17(24)13-3-7-15(20)8-4-13/h3-10H,2,11-12H2,1H3,(H,21,22,23)
InChIKeyRUYSWXWKDTVVDS-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.89
Rot. Bonds8

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

1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 15991478) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID15991478
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCOc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C19H18ClN3O2S/c1-2-11-25-16-9-5-14(6-10-16)18-21-19(23-22-18)26-12-17(24)13-3-7-15(20)8-4-13/h3-10H,2,11-12H2,1H3,(H,21,22,23)
InChIKeyRUYSWXWKDTVVDS-UHFFFAOYSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[5-(4-Ethoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-phenylethan-1-one
CID 15991477
1-(4-Bromophenyl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 7901478
1-Phenyl-2-{[5-(2-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991475
1-(3-Bromo-4-methoxyphenyl)-2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 16016600
2-{[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-methoxyphenyl)ethanone
CID 715349
1-(4-Chlorophenyl)-2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 14040754
5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2906653
N-benzyl-3-{[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-(4-methoxyphenyl)propanamide
CID 5098795
2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 15991305
1-(4-Fluorophenyl)-2-({5-[2-(propan-2-yloxy)phenyl]-4H-1,2,4-triazol-3-YL}sulfanyl)ethan-1-one
CID 15991476
2-[[4-Amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 127052026
2-[[4-Benzyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 145978118

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 15991478) is 1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCOc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is RUYSWXWKDTVVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-2-11-25-16-9-5-14(6-10-16)18-21-19(23-22-18)26-12-17(24)13-3-7-15(20)8-4-13/h3-10H,2,11-12H2,1H3,(H,21,22,23).
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 387.89 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 15991478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).