1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C12H10F3N3O2S — CID 8937873

IUPAC1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(O)cc2)nnc1C(F)(F)F
InChIInChI=1S/C12H10F3N3O2S/c1-18-10(12(13,14)15)16-17-11(18)21-6-9(20)7-2-4-8(19)5-3-7/h2-5,19H,6H2,1H3
InChIKeyDTCRTZNRWRSRAS-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.51
Rot. Bonds4

About 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 8937873) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID8937873
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(O)cc2)nnc1C(F)(F)F
InChIInChI=1S/C12H10F3N3O2S/c1-18-10(12(13,14)15)16-17-11(18)21-6-9(20)7-2-4-8(19)5-3-7/h2-5,19H,6H2,1H3
InChIKeyDTCRTZNRWRSRAS-UHFFFAOYSA-N
XLogP2.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 8937873) is 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(O)cc2)nnc1C(F)(F)F.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is DTCRTZNRWRSRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-18-10(12(13,14)15)16-17-11(18)21-6-9(20)7-2-4-8(19)5-3-7/h2-5,19H,6H2,1H3.
What are the key properties of 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 317.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 8937873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).