methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate

C12H17N5O4 — CID 102643911

IUPACmethyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCN2C(=O)CNC2=O)c1C(C)C
InChIInChI=1S/C12H17N5O4/c1-7(2)10-9(11(19)21-3)14-15-17(10)5-4-16-8(18)6-13-12(16)20/h7H,4-6H2,1-3H3,(H,13,20)
InChIKeyQOZCVPNNOMSMHM-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.26
Rot. Bonds5

About methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102643911) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102643911
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Namemethyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCN2C(=O)CNC2=O)c1C(C)C
InChIInChI=1S/C12H17N5O4/c1-7(2)10-9(11(19)21-3)14-15-17(10)5-4-16-8(18)6-13-12(16)20/h7H,4-6H2,1-3H3,(H,13,20)
InChIKeyQOZCVPNNOMSMHM-UHFFFAOYSA-N
XLogP-0.26
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(dimethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643839
methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643916
methyl 1-(4-methylpentyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644115
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
methyl 1-(2-tert-butylsulfonylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 106729280
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644010
methyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643957
methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643841
methyl 1-[2-(methylcarbamoylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644126
methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644028
methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 102643863

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate (CID 102643911) is methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CCN2C(=O)CNC2=O)c1C(C)C.
What is the InChIKey of methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is QOZCVPNNOMSMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-7(2)10-9(11(19)21-3)14-15-17(10)5-4-16-8(18)6-13-12(16)20/h7H,4-6H2,1-3H3,(H,13,20).
What are the key properties of methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 295.30 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102643911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).