(3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one

C25H26N4O — CID 53364311

IUPAC(3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one
SMILESO=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1C1CCCCC1
InChIInChI=1S/C25H26N4O/c30-25-24(28-18-22(26-27-28)20-12-6-2-7-13-20)23(17-16-19-10-4-1-5-11-19)29(25)21-14-8-3-9-15-21/h1-2,4-7,10-13,16-18,21,23-24H,3,8-9,14-15H2/b17-16+/t23-,24+/m1/s1
InChIKeyQMNOAIKCXPLTOQ-RKEDLRMNSA-N
MW398.51 g/mol
LogP4.74
Rot. Bonds5

About (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one

(3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one (PubChem CID 53364311) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one
PubChem CID53364311
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one
SMILESO=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1C1CCCCC1
InChIInChI=1S/C25H26N4O/c30-25-24(28-18-22(26-27-28)20-12-6-2-7-13-20)23(17-16-19-10-4-1-5-11-19)29(25)21-14-8-3-9-15-21/h1-2,4-7,10-13,16-18,21,23-24H,3,8-9,14-15H2/b17-16+/t23-,24+/m1/s1
InChIKeyQMNOAIKCXPLTOQ-RKEDLRMNSA-N
XLogP4.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one?
The IUPAC name of (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one (CID 53364311) is (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one?
The canonical SMILES for (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one is O=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1C1CCCCC1.
What is the InChIKey of (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one?
The InChIKey is QMNOAIKCXPLTOQ-RKEDLRMNSA-N. The full InChI is InChI=1S/C25H26N4O/c30-25-24(28-18-22(26-27-28)20-12-6-2-7-13-20)23(17-16-19-10-4-1-5-11-19)29(25)21-14-8-3-9-15-21/h1-2,4-7,10-13,16-18,21,23-24H,3,8-9,14-15H2/b17-16+/t23-,24+/m1/s1.
What are the key properties of (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one?
(3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one has a molecular weight of 398.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-cyclohexyl-4-[(E)-2-phenylethenyl]-3-(4-phenyltriazol-1-yl)azetidin-2-one is sourced from PubChem (CID 53364311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).