1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H21N3O2S — CID 162659634

IUPAC1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)Oc1ccc(C(=O)CSc2nncn2C(C)C)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(2)19-10-17-18-16(19)22-9-15(20)13-5-7-14(8-6-13)21-12(3)4/h5-8,10-12H,9H2,1-4H3
InChIKeyQFMIWZLAYRUHLZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.62
Rot. Bonds7

About 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 162659634) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID162659634
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)Oc1ccc(C(=O)CSc2nncn2C(C)C)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(2)19-10-17-18-16(19)22-9-15(20)13-5-7-14(8-6-13)21-12(3)4/h5-8,10-12H,9H2,1-4H3
InChIKeyQFMIWZLAYRUHLZ-UHFFFAOYSA-N
XLogP3.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 162659634) is 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)Oc1ccc(C(=O)CSc2nncn2C(C)C)cc1.
What is the InChIKey of 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QFMIWZLAYRUHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(2)19-10-17-18-16(19)22-9-15(20)13-5-7-14(8-6-13)21-12(3)4/h5-8,10-12H,9H2,1-4H3.
What are the key properties of 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 319.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 162659634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).