(1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol

C20H26N8O4 — CID 177389346

IUPAC(1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol
SMILESC[C@H](O)c1nnc([C@H](C)O)n1/N=C/c1ccc(/C=N/n2c([C@H](C)O)nnc2[C@H](C)O)cc1
InChIInChI=1S/C20H26N8O4/c1-11(29)17-23-24-18(12(2)30)27(17)21-9-15-5-7-16(8-6-15)10-22-28-19(13(3)31)25-26-20(28)14(4)32/h5-14,29-32H,1-4H3/b21-9+,22-10+/t11-,12-,13-,14-/m0/s1
InChIKeyLJMXSWJGHKUQBJ-OUHUYFCPSA-N
MW442.48 g/mol
LogP0.85
Rot. Bonds8

About (1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol

(1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol (PubChem CID 177389346) has the molecular formula C20H26N8O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol
PubChem CID177389346
Molecular FormulaC20H26N8O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name(1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol
SMILESC[C@H](O)c1nnc([C@H](C)O)n1/N=C/c1ccc(/C=N/n2c([C@H](C)O)nnc2[C@H](C)O)cc1
InChIInChI=1S/C20H26N8O4/c1-11(29)17-23-24-18(12(2)30)27(17)21-9-15-5-7-16(8-6-15)10-22-28-19(13(3)31)25-26-20(28)14(4)32/h5-14,29-32H,1-4H3/b21-9+,22-10+/t11-,12-,13-,14-/m0/s1
InChIKeyLJMXSWJGHKUQBJ-OUHUYFCPSA-N
XLogP0.85
TPSA167.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol?
The IUPAC name of (1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol (CID 177389346) is (1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol?
The canonical SMILES for (1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol is C[C@H](O)c1nnc([C@H](C)O)n1/N=C/c1ccc(/C=N/n2c([C@H](C)O)nnc2[C@H](C)O)cc1.
What is the InChIKey of (1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol?
The InChIKey is LJMXSWJGHKUQBJ-OUHUYFCPSA-N. The full InChI is InChI=1S/C20H26N8O4/c1-11(29)17-23-24-18(12(2)30)27(17)21-9-15-5-7-16(8-6-15)10-22-28-19(13(3)31)25-26-20(28)14(4)32/h5-14,29-32H,1-4H3/b21-9+,22-10+/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol?
(1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol has a molecular weight of 442.48 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(E)-[4-[(E)-[3,5-bis[(1S)-1-hydroxyethyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]ethanol is sourced from PubChem (CID 177389346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).