methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate

C13H20N4O4 — CID 102646195

IUPACmethyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1CCC(=O)NC1CC1
InChIInChI=1S/C13H20N4O4/c1-20-8-6-10-12(13(19)21-2)15-16-17(10)7-5-11(18)14-9-3-4-9/h9H,3-8H2,1-2H3,(H,14,18)
InChIKeyMHURRECWNAFEOA-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.08
Rot. Bonds8

About methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate

methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate (PubChem CID 102646195) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate
PubChem CID102646195
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Namemethyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1CCC(=O)NC1CC1
InChIInChI=1S/C13H20N4O4/c1-20-8-6-10-12(13(19)21-2)15-16-17(10)7-5-11(18)14-9-3-4-9/h9H,3-8H2,1-2H3,(H,14,18)
InChIKeyMHURRECWNAFEOA-UHFFFAOYSA-N
XLogP-0.08
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate (CID 102646195) is methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate is COCCc1c(C(=O)OC)nnn1CCC(=O)NC1CC1.
What is the InChIKey of methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The InChIKey is MHURRECWNAFEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-20-8-6-10-12(13(19)21-2)15-16-17(10)7-5-11(18)14-9-3-4-9/h9H,3-8H2,1-2H3,(H,14,18).
What are the key properties of methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate has a molecular weight of 296.33 g/mol, XLogP of -0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methoxyethyl)triazole-4-carboxylate is sourced from PubChem (CID 102646195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).