ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol

C11H21N3O — CID 159612696

IUPACethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol
SMILESCC.CC1CC(n2cc([C@H](C)O)nn2)C1
InChIInChI=1S/C9H15N3O.C2H6/c1-6-3-8(4-6)12-5-9(7(2)13)10-11-12;1-2/h5-8,13H,3-4H2,1-2H3;1-2H3/t6?,7-,8?;/m0./s1
InChIKeyMMWZNQFNEHMVEK-HKFBNJBWSA-N
MW211.31 g/mol
LogP2.33
Rot. Bonds2

About ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol

ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol (PubChem CID 159612696) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Nameethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol
PubChem CID159612696
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Nameethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol
SMILESCC.CC1CC(n2cc([C@H](C)O)nn2)C1
InChIInChI=1S/C9H15N3O.C2H6/c1-6-3-8(4-6)12-5-9(7(2)13)10-11-12;1-2/h5-8,13H,3-4H2,1-2H3;1-2H3/t6?,7-,8?;/m0./s1
InChIKeyMMWZNQFNEHMVEK-HKFBNJBWSA-N
XLogP2.33
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol?
The IUPAC name of ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol (CID 159612696) is ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol.
What is the SMILES notation for ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol?
The canonical SMILES for ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol is CC.CC1CC(n2cc([C@H](C)O)nn2)C1.
What is the InChIKey of ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol?
The InChIKey is MMWZNQFNEHMVEK-HKFBNJBWSA-N. The full InChI is InChI=1S/C9H15N3O.C2H6/c1-6-3-8(4-6)12-5-9(7(2)13)10-11-12;1-2/h5-8,13H,3-4H2,1-2H3;1-2H3/t6?,7-,8?;/m0./s1.
What are the key properties of ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol?
ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol has a molecular weight of 211.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S)-1-[1-(3-methylcyclobutyl)triazol-4-yl]ethanol is sourced from PubChem (CID 159612696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).