1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C11H10ClN3O2S — CID 7628413

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1Cl
InChIInChI=1S/C11H10ClN3O2S/c1-17-10-3-2-7(4-8(10)12)9(16)5-18-11-13-6-14-15-11/h2-4,6H,5H2,1H3,(H,13,14,15)
InChIKeyYOZUQEPLVRSFFJ-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.44
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 7628413) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID7628413
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1Cl
InChIInChI=1S/C11H10ClN3O2S/c1-17-10-3-2-7(4-8(10)12)9(16)5-18-11-13-6-14-15-11/h2-4,6H,5H2,1H3,(H,13,14,15)
InChIKeyYOZUQEPLVRSFFJ-UHFFFAOYSA-N
XLogP2.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 7628413) is 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2ncn[nH]2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is YOZUQEPLVRSFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-17-10-3-2-7(4-8(10)12)9(16)5-18-11-13-6-14-15-11/h2-4,6H,5H2,1H3,(H,13,14,15).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 283.74 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 7628413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).