1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol

C15H21N3O2S — CID 2843367

IUPAC1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)11-4-6-13(7-5-11)20-8-12(19)9-21-14-16-10-17-18-14/h4-7,10,12,19H,8-9H2,1-3H3,(H,16,17,18)
InChIKeyGELABSIHEHAUTB-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.63
Rot. Bonds6

About 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol

1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (PubChem CID 2843367) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
PubChem CID2843367
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)11-4-6-13(7-5-11)20-8-12(19)9-21-14-16-10-17-18-14/h4-7,10,12,19H,8-9H2,1-3H3,(H,16,17,18)
InChIKeyGELABSIHEHAUTB-UHFFFAOYSA-N
XLogP2.63
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (CID 2843367) is 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is CC(C)(C)c1ccc(OCC(O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The InChIKey is GELABSIHEHAUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-15(2,3)11-4-6-13(7-5-11)20-8-12(19)9-21-14-16-10-17-18-14/h4-7,10,12,19H,8-9H2,1-3H3,(H,16,17,18).
What are the key properties of 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol has a molecular weight of 307.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 2843367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).