1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione

C23H30ClN5O4 — CID 153312122

IUPAC1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione
SMILESCC[C@@](O)(Cn1nncc1CCCCN1CC(=O)NC1=O)c1cc(Cl)cc(OCC2CC2)c1
InChIInChI=1S/C23H30ClN5O4/c1-2-23(32,17-9-18(24)11-20(10-17)33-14-16-6-7-16)15-29-19(12-25-27-29)5-3-4-8-28-13-21(30)26-22(28)31/h9-12,16,32H,2-8,13-15H2,1H3,(H,26,30,31)/t23-/m1/s1
InChIKeyWYGGOPLISMNJDL-HSZRJFAPSA-N
MW475.98 g/mol
LogP2.89
Rot. Bonds12

About 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione

1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione (PubChem CID 153312122) has the molecular formula C23H30ClN5O4 and a molecular weight of 475.98 g/mol. Its IUPAC name is 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione
PubChem CID153312122
Molecular FormulaC23H30ClN5O4
Molecular Weight475.98 g/mol
Exact Mass475.20
IUPAC Name1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione
SMILESCC[C@@](O)(Cn1nncc1CCCCN1CC(=O)NC1=O)c1cc(Cl)cc(OCC2CC2)c1
InChIInChI=1S/C23H30ClN5O4/c1-2-23(32,17-9-18(24)11-20(10-17)33-14-16-6-7-16)15-29-19(12-25-27-29)5-3-4-8-28-13-21(30)26-22(28)31/h9-12,16,32H,2-8,13-15H2,1H3,(H,26,30,31)/t23-/m1/s1
InChIKeyWYGGOPLISMNJDL-HSZRJFAPSA-N
XLogP2.89
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione (CID 153312122) is 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione is CC[C@@](O)(Cn1nncc1CCCCN1CC(=O)NC1=O)c1cc(Cl)cc(OCC2CC2)c1.
What is the InChIKey of 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione?
The InChIKey is WYGGOPLISMNJDL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H30ClN5O4/c1-2-23(32,17-9-18(24)11-20(10-17)33-14-16-6-7-16)15-29-19(12-25-27-29)5-3-4-8-28-13-21(30)26-22(28)31/h9-12,16,32H,2-8,13-15H2,1H3,(H,26,30,31)/t23-/m1/s1.
What are the key properties of 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione?
1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione has a molecular weight of 475.98 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione is sourced from PubChem (CID 153312122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).