3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one

C22H25N5O4 — CID 167849092

IUPAC3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one
SMILESO=C1CN(CC(O)C(O)C(O)c2cnn(-c3ccccc3)n2)CN1Cc1ccccc1
InChIInChI=1S/C22H25N5O4/c28-19(13-25-14-20(29)26(15-25)12-16-7-3-1-4-8-16)22(31)21(30)18-11-23-27(24-18)17-9-5-2-6-10-17/h1-11,19,21-22,28,30-31H,12-15H2
InChIKeyTWKRNBBOUDPARJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP0.32
Rot. Bonds8

About 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one

3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one (PubChem CID 167849092) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one
PubChem CID167849092
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one
SMILESO=C1CN(CC(O)C(O)C(O)c2cnn(-c3ccccc3)n2)CN1Cc1ccccc1
InChIInChI=1S/C22H25N5O4/c28-19(13-25-14-20(29)26(15-25)12-16-7-3-1-4-8-16)22(31)21(30)18-11-23-27(24-18)17-9-5-2-6-10-17/h1-11,19,21-22,28,30-31H,12-15H2
InChIKeyTWKRNBBOUDPARJ-UHFFFAOYSA-N
XLogP0.32
TPSA114.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one?
The IUPAC name of 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one (CID 167849092) is 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one.
What is the SMILES notation for 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one?
The canonical SMILES for 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one is O=C1CN(CC(O)C(O)C(O)c2cnn(-c3ccccc3)n2)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one?
The InChIKey is TWKRNBBOUDPARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c28-19(13-25-14-20(29)26(15-25)12-16-7-3-1-4-8-16)22(31)21(30)18-11-23-27(24-18)17-9-5-2-6-10-17/h1-11,19,21-22,28,30-31H,12-15H2.
What are the key properties of 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one?
3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one has a molecular weight of 423.47 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl]imidazolidin-4-one is sourced from PubChem (CID 167849092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).