(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol

C19H21N3O2S — CID 42187643

IUPAC(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESCCn1c(SC[C@@H](O)c2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C19H21N3O2S/c1-3-22-18(15-11-7-8-12-17(15)24-2)20-21-19(22)25-13-16(23)14-9-5-4-6-10-14/h4-12,16,23H,3,13H2,1-2H3/t16-/m1/s1
InChIKeyGFPIOVOLTAPMLU-MRXNPFEDSA-N
MW355.46 g/mol
LogP3.80
Rot. Bonds7

About (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol

(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (PubChem CID 42187643) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
PubChem CID42187643
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESCCn1c(SC[C@@H](O)c2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C19H21N3O2S/c1-3-22-18(15-11-7-8-12-17(15)24-2)20-21-19(22)25-13-16(23)14-9-5-4-6-10-14/h4-12,16,23H,3,13H2,1-2H3/t16-/m1/s1
InChIKeyGFPIOVOLTAPMLU-MRXNPFEDSA-N
XLogP3.80
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol with MolForge

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Related Compounds

4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole
CID 47095919
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3168318
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3167180
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3926139
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 46658544
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 5135109
2-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5206617
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 4270357
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19730417
4-ethyl-3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazole
CID 78812330

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The IUPAC name of (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (CID 42187643) is (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is CCn1c(SC[C@@H](O)c2ccccc2)nnc1-c1ccccc1OC.
What is the InChIKey of (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The InChIKey is GFPIOVOLTAPMLU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-22-18(15-11-7-8-12-17(15)24-2)20-21-19(22)25-13-16(23)14-9-5-4-6-10-14/h4-12,16,23H,3,13H2,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol has a molecular weight of 355.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is sourced from PubChem (CID 42187643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).