1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione

C22H22BrN5O2 — CID 71002311

IUPAC1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN(Cc2ccc(-c3ccc4c(nnn4CCC4CC4)c3Br)cc2)C1=O
InChIInChI=1S/C22H22BrN5O2/c1-26-19(29)13-27(22(26)30)12-15-4-6-16(7-5-15)17-8-9-18-21(20(17)23)24-25-28(18)11-10-14-2-3-14/h4-9,14H,2-3,10-13H2,1H3
InChIKeyDOKZUBWDUVTYPF-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.05
Rot. Bonds6

About 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione

1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione (PubChem CID 71002311) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione
PubChem CID71002311
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione
SMILESCN1C(=O)CN(Cc2ccc(-c3ccc4c(nnn4CCC4CC4)c3Br)cc2)C1=O
InChIInChI=1S/C22H22BrN5O2/c1-26-19(29)13-27(22(26)30)12-15-4-6-16(7-5-15)17-8-9-18-21(20(17)23)24-25-28(18)11-10-14-2-3-14/h4-9,14H,2-3,10-13H2,1H3
InChIKeyDOKZUBWDUVTYPF-UHFFFAOYSA-N
XLogP4.05
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione?
The IUPAC name of 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione (CID 71002311) is 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione is CN1C(=O)CN(Cc2ccc(-c3ccc4c(nnn4CCC4CC4)c3Br)cc2)C1=O.
What is the InChIKey of 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione?
The InChIKey is DOKZUBWDUVTYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-26-19(29)13-27(22(26)30)12-15-4-6-16(7-5-15)17-8-9-18-21(20(17)23)24-25-28(18)11-10-14-2-3-14/h4-9,14H,2-3,10-13H2,1H3.
What are the key properties of 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione?
1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione has a molecular weight of 468.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-bromo-1-(2-cyclopropylethyl)benzotriazol-5-yl]phenyl]methyl]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 71002311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).