1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol

C13H19N5O2S — CID 81135186

IUPAC1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol
SMILESCNCCn1nnnc1SCC(O)c1cccc(OC)c1
InChIInChI=1S/C13H19N5O2S/c1-14-6-7-18-13(15-16-17-18)21-9-12(19)10-4-3-5-11(8-10)20-2/h3-5,8,12,14,19H,6-7,9H2,1-2H3
InChIKeyQOJDXIGUZAQOJU-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.73
Rot. Bonds8

About 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol

1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol (PubChem CID 81135186) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol
PubChem CID81135186
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol
SMILESCNCCn1nnnc1SCC(O)c1cccc(OC)c1
InChIInChI=1S/C13H19N5O2S/c1-14-6-7-18-13(15-16-17-18)21-9-12(19)10-4-3-5-11(8-10)20-2/h3-5,8,12,14,19H,6-7,9H2,1-2H3
InChIKeyQOJDXIGUZAQOJU-UHFFFAOYSA-N
XLogP0.73
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110885117
(1S)-1-(3-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 95628711
1-(3-methoxyphenyl)-2-(4-methyltriazol-1-yl)ethanol
CID 167807603
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 78966117
(1R)-1-(3-methoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
CID 95933477
1-(3-methoxyphenyl)-2-(propylamino)ethanol
CID 15006474
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol
CID 81135235
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethanol
CID 81134991
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
1-(3-methoxyphenyl)-3,3-dimethylbutan-1-ol
CID 63892362
2-(2-ethoxyethylamino)-1-(3-methoxyphenyl)ethanol
CID 78966701

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol?
The IUPAC name of 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol (CID 81135186) is 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol is CNCCn1nnnc1SCC(O)c1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol?
The InChIKey is QOJDXIGUZAQOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-14-6-7-18-13(15-16-17-18)21-9-12(19)10-4-3-5-11(8-10)20-2/h3-5,8,12,14,19H,6-7,9H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol?
1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol has a molecular weight of 309.40 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol is sourced from PubChem (CID 81135186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).