2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone

C14H17N3O3S — CID 71981273

IUPAC2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)Cn2cnnc2S(C)=O)cc1
InChIInChI=1S/C14H17N3O3S/c1-10(2)20-12-6-4-11(5-7-12)13(18)8-17-9-15-16-14(17)21(3)19/h4-7,9-10H,8H2,1-3H3
InChIKeyWCXUZXQIGURERO-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.69
Rot. Bonds6

About 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone

2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone (PubChem CID 71981273) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone
PubChem CID71981273
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)Cn2cnnc2S(C)=O)cc1
InChIInChI=1S/C14H17N3O3S/c1-10(2)20-12-6-4-11(5-7-12)13(18)8-17-9-15-16-14(17)21(3)19/h4-7,9-10H,8H2,1-3H3
InChIKeyWCXUZXQIGURERO-UHFFFAOYSA-N
XLogP1.69
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone (CID 71981273) is 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccc(C(=O)Cn2cnnc2S(C)=O)cc1.
What is the InChIKey of 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone?
The InChIKey is WCXUZXQIGURERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10(2)20-12-6-4-11(5-7-12)13(18)8-17-9-15-16-14(17)21(3)19/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone?
2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone has a molecular weight of 307.38 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 71981273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).