(1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate

C11H15N5O2 — CID 107052153

IUPAC(1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCc1cn(C)nn1
InChIInChI=1S/C11H15N5O2/c1-3-16-5-8(12)4-10(16)11(17)18-7-9-6-15(2)14-13-9/h4-6H,3,7,12H2,1-2H3
InChIKeyAGTCSXVUDKMYHY-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.58
Rot. Bonds4

About (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate

(1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate (PubChem CID 107052153) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
PubChem CID107052153
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name(1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCc1cn(C)nn1
InChIInChI=1S/C11H15N5O2/c1-3-16-5-8(12)4-10(16)11(17)18-7-9-6-15(2)14-13-9/h4-6H,3,7,12H2,1-2H3
InChIKeyAGTCSXVUDKMYHY-UHFFFAOYSA-N
XLogP0.58
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate?
The IUPAC name of (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate (CID 107052153) is (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate is CCn1cc(N)cc1C(=O)OCc1cn(C)nn1.
What is the InChIKey of (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate?
The InChIKey is AGTCSXVUDKMYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-3-16-5-8(12)4-10(16)11(17)18-7-9-6-15(2)14-13-9/h4-6H,3,7,12H2,1-2H3.
What are the key properties of (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate?
(1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 107052153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).