1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

C18H27N3O2S — CID 110879440

IUPAC1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCC(C)n1cnnc1SCC(O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27N3O2S/c1-13(2)21-12-19-20-17(21)24-11-15(22)10-23-16-8-6-14(7-9-16)18(3,4)5/h6-9,12-13,15,22H,10-11H2,1-5H3
InChIKeyAVNUUTLCRFWYCV-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.69
Rot. Bonds7

About 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 110879440) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID110879440
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCC(C)n1cnnc1SCC(O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27N3O2S/c1-13(2)21-12-19-20-17(21)24-11-15(22)10-23-16-8-6-14(7-9-16)18(3,4)5/h6-9,12-13,15,22H,10-11H2,1-5H3
InChIKeyAVNUUTLCRFWYCV-UHFFFAOYSA-N
XLogP3.69
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-(4-ethylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879453
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 51223206
4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 84602685
1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 110879373
1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 2842751
1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 2843367
2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883336
4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
CID 110885214
4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
CID 51223278
(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352034

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 110879440) is 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is CC(C)n1cnnc1SCC(O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is AVNUUTLCRFWYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(2)21-12-19-20-17(21)24-11-15(22)10-23-16-8-6-14(7-9-16)18(3,4)5/h6-9,12-13,15,22H,10-11H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 349.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 110879440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).