(1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol

C11H20N4O2 — CID 45125722

IUPAC(1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol
SMILESC/C(=N\n1c([C@H](C)O)nnc1[C@H](C)O)C(C)C
InChIInChI=1S/C11H20N4O2/c1-6(2)7(3)14-15-10(8(4)16)12-13-11(15)9(5)17/h6,8-9,16-17H,1-5H3/b14-7+/t8-,9-/m0/s1
InChIKeyFIHXCWJZPAKYAN-CFQUMVPPSA-N
MW240.31 g/mol
LogP1.26
Rot. Bonds4

About (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol

(1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol (PubChem CID 45125722) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol
PubChem CID45125722
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name(1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol
SMILESC/C(=N\n1c([C@H](C)O)nnc1[C@H](C)O)C(C)C
InChIInChI=1S/C11H20N4O2/c1-6(2)7(3)14-15-10(8(4)16)12-13-11(15)9(5)17/h6,8-9,16-17H,1-5H3/b14-7+/t8-,9-/m0/s1
InChIKeyFIHXCWJZPAKYAN-CFQUMVPPSA-N
XLogP1.26
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol?
The IUPAC name of (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol (CID 45125722) is (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol?
The canonical SMILES for (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol is C/C(=N\n1c([C@H](C)O)nnc1[C@H](C)O)C(C)C.
What is the InChIKey of (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol?
The InChIKey is FIHXCWJZPAKYAN-CFQUMVPPSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-6(2)7(3)14-15-10(8(4)16)12-13-11(15)9(5)17/h6,8-9,16-17H,1-5H3/b14-7+/t8-,9-/m0/s1.
What are the key properties of (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol?
(1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol has a molecular weight of 240.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(1S)-1-hydroxyethyl]-4-[(E)-3-methylbutan-2-ylideneamino]-1,2,4-triazol-3-yl]ethanol is sourced from PubChem (CID 45125722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).