2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol

C14H20N4O2 — CID 160828405

IUPAC2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol
SMILESCOc1ccc([C@H](C)[C@H](C)c2nnn(CCO)n2)cc1
InChIInChI=1S/C14H20N4O2/c1-10(12-4-6-13(20-3)7-5-12)11(2)14-15-17-18(16-14)8-9-19/h4-7,10-11,19H,8-9H2,1-3H3/t10-,11+/m1/s1
InChIKeySGMDCDUCLUBWES-MNOVXSKESA-N
MW276.34 g/mol
LogP1.58
Rot. Bonds6

About 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol

2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol (PubChem CID 160828405) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol
PubChem CID160828405
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol
SMILESCOc1ccc([C@H](C)[C@H](C)c2nnn(CCO)n2)cc1
InChIInChI=1S/C14H20N4O2/c1-10(12-4-6-13(20-3)7-5-12)11(2)14-15-17-18(16-14)8-9-19/h4-7,10-11,19H,8-9H2,1-3H3/t10-,11+/m1/s1
InChIKeySGMDCDUCLUBWES-MNOVXSKESA-N
XLogP1.58
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol?
The IUPAC name of 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol (CID 160828405) is 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol is COc1ccc([C@H](C)[C@H](C)c2nnn(CCO)n2)cc1.
What is the InChIKey of 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol?
The InChIKey is SGMDCDUCLUBWES-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20N4O2/c1-10(12-4-6-13(20-3)7-5-12)11(2)14-15-17-18(16-14)8-9-19/h4-7,10-11,19H,8-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol?
2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol has a molecular weight of 276.34 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S,3R)-3-(4-methoxyphenyl)butan-2-yl]tetrazol-2-yl]ethanol is sourced from PubChem (CID 160828405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).