1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H16ClN3O2S2 — CID 24579535

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nncn2CCc2cccs2)cc1Cl
InChIInChI=1S/C17H16ClN3O2S2/c1-23-16-5-4-12(9-14(16)18)15(22)10-25-17-20-19-11-21(17)7-6-13-3-2-8-24-13/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyBMFZHCXQPMXKAK-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.22
Rot. Bonds8

About 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 24579535) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID24579535
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nncn2CCc2cccs2)cc1Cl
InChIInChI=1S/C17H16ClN3O2S2/c1-23-16-5-4-12(9-14(16)18)15(22)10-25-17-20-19-11-21(17)7-6-13-3-2-8-24-13/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyBMFZHCXQPMXKAK-UHFFFAOYSA-N
XLogP4.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 24579535) is 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nncn2CCc2cccs2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BMFZHCXQPMXKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c1-23-16-5-4-12(9-14(16)18)15(22)10-25-17-20-19-11-21(17)7-6-13-3-2-8-24-13/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 393.92 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 24579535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).