1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one

C17H23N3O3S — CID 51223206

IUPAC1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CSc2nncn2C(C)C)cc1
InChIInChI=1S/C17H23N3O3S/c1-4-16(22)13-5-7-15(8-6-13)23-9-14(21)10-24-17-19-18-11-20(17)12(2)3/h5-8,11-12,14,21H,4,9-10H2,1-3H3
InChIKeyNNKKJUHKOMYTLB-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.98
Rot. Bonds9

About 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one

1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one (PubChem CID 51223206) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
PubChem CID51223206
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CSc2nncn2C(C)C)cc1
InChIInChI=1S/C17H23N3O3S/c1-4-16(22)13-5-7-15(8-6-13)23-9-14(21)10-24-17-19-18-11-20(17)12(2)3/h5-8,11-12,14,21H,4,9-10H2,1-3H3
InChIKeyNNKKJUHKOMYTLB-UHFFFAOYSA-N
XLogP2.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one 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
1-(4-tert-butylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879440
1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 24661190
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
CID 51223278
1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one
CID 24579904
1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51223250
1-(4-phenylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819261
4-propan-2-yl-3-[2-(4-propoxyphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 84602685
ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30035813
6-[2-hydroxy-3-(4-propanoylphenoxy)propyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 24578403
1-[4-[3-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 55409940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one (CID 51223206) is 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)CSc2nncn2C(C)C)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one?
The InChIKey is NNKKJUHKOMYTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-16(22)13-5-7-15(8-6-13)23-9-14(21)10-24-17-19-18-11-20(17)12(2)3/h5-8,11-12,14,21H,4,9-10H2,1-3H3.
What are the key properties of 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one?
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one has a molecular weight of 349.46 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one is sourced from PubChem (CID 51223206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).