(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C14H19N3O2S — CID 95628711

IUPAC(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCOc1cccc([C@H](O)CSc2nncn2C(C)C)c1
InChIInChI=1S/C14H19N3O2S/c1-10(2)17-9-15-16-14(17)20-8-13(18)11-5-4-6-12(7-11)19-3/h4-7,9-10,13,18H,8H2,1-3H3/t13-/m1/s1
InChIKeyBBJSDKLXWPFODJ-CYBMUJFWSA-N
MW293.39 g/mol
LogP2.69
Rot. Bonds6

About (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol

(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 95628711) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID95628711
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCOc1cccc([C@H](O)CSc2nncn2C(C)C)c1
InChIInChI=1S/C14H19N3O2S/c1-10(2)17-9-15-16-14(17)20-8-13(18)11-5-4-6-12(7-11)19-3/h4-7,9-10,13,18H,8H2,1-3H3/t13-/m1/s1
InChIKeyBBJSDKLXWPFODJ-CYBMUJFWSA-N
XLogP2.69
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol with MolForge

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Related Compounds

1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110885117
1-(4-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883336
1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648152
1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol
CID 81135186
(1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
CID 95933477
1-(3-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 113221262
1-(3-methoxyphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 127243853
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 78966117
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol
CID 81135235
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 47094897
1-(4-ethylphenoxy)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 110879453

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 95628711) is (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is COc1cccc([C@H](O)CSc2nncn2C(C)C)c1.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is BBJSDKLXWPFODJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(2)17-9-15-16-14(17)20-8-13(18)11-5-4-6-12(7-11)19-3/h4-7,9-10,13,18H,8H2,1-3H3/t13-/m1/s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 293.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 95628711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).