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

C21H25N3O2S — CID 18142235

IUPAC1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCC(C)(C)c1ccccc1OCC(O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)18-11-7-8-12-19(18)26-13-17(25)14-27-20-23-22-15-24(20)16-9-5-4-6-10-16/h4-12,15,17,25H,13-14H2,1-3H3
InChIKeyQDQGJIRHRBJLBH-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.10
Rot. Bonds7

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

1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 18142235) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID18142235
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCC(C)(C)c1ccccc1OCC(O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)18-11-7-8-12-19(18)26-13-17(25)14-27-20-23-22-15-24(20)16-9-5-4-6-10-16/h4-12,15,17,25H,13-14H2,1-3H3
InChIKeyQDQGJIRHRBJLBH-UHFFFAOYSA-N
XLogP4.10
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352034
1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
CID 55503597
1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 24573877
1-(2-tert-butylphenoxy)-3-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-2-ol
CID 46699652
6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide
CID 55503258
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
4-phenyl-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 8896274
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
trimethyl-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]silane
CID 56528992
[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7482163
1-(2-tert-butylphenoxy)-3-(1-phenylethylamino)propan-2-ol chloride
CID 21237866

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 18142235) is 1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is CC(C)(C)c1ccccc1OCC(O)CSc1nncn1-c1ccccc1.
What is the InChIKey of 1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is QDQGJIRHRBJLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-21(2,3)18-11-7-8-12-19(18)26-13-17(25)14-27-20-23-22-15-24(20)16-9-5-4-6-10-16/h4-12,15,17,25H,13-14H2,1-3H3.
What are the key properties of 1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 383.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenoxy)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 18142235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).