methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate

C17H17N5O5 — CID 3963048

IUPACmethyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C17H17N5O5/c1-8(2)11(13(23)19-17-18-12(20-21-17)16(26)27-3)22-14(24)9-6-4-5-7-10(9)15(22)25/h4-8,11H,1-3H3,(H2,18,19,20,21,23)
InChIKeyUMZFIPHAVPTXOY-UHFFFAOYSA-N
MW371.35 g/mol
LogP0.85
Rot. Bonds5

About methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate

methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 3963048) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID3963048
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Namemethyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C17H17N5O5/c1-8(2)11(13(23)19-17-18-12(20-21-17)16(26)27-3)22-14(24)9-6-4-5-7-10(9)15(22)25/h4-8,11H,1-3H3,(H2,18,19,20,21,23)
InChIKeyUMZFIPHAVPTXOY-UHFFFAOYSA-N
XLogP0.85
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate (CID 3963048) is methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)n[nH]1.
What is the InChIKey of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is UMZFIPHAVPTXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-8(2)11(13(23)19-17-18-12(20-21-17)16(26)27-3)22-14(24)9-6-4-5-7-10(9)15(22)25/h4-8,11H,1-3H3,(H2,18,19,20,21,23).
What are the key properties of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate?
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 371.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 3963048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).