prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate

C14H22N4O3 — CID 103114486

IUPACprop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(C(C)C(=O)NCC(C)C)c1C
InChIInChI=1S/C14H22N4O3/c1-6-7-21-14(20)12-10(4)18(17-16-12)11(5)13(19)15-8-9(2)3/h6,9,11H,1,7-8H2,2-5H3,(H,15,19)
InChIKeyJMTPWYRFSSZZJK-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.26
Rot. Bonds7

About prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate

prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate (PubChem CID 103114486) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
PubChem CID103114486
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nameprop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(C(C)C(=O)NCC(C)C)c1C
InChIInChI=1S/C14H22N4O3/c1-6-7-21-14(20)12-10(4)18(17-16-12)11(5)13(19)15-8-9(2)3/h6,9,11H,1,7-8H2,2-5H3,(H,15,19)
InChIKeyJMTPWYRFSSZZJK-UHFFFAOYSA-N
XLogP1.26
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103104945
prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate
CID 103114328
2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103113096
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103105166
methyl 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103118691
prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103114298
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 55029871
5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 103119450
5-(methoxymethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 102643290
prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103114174

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate (CID 103114486) is prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate is C=CCOC(=O)c1nnn(C(C)C(=O)NCC(C)C)c1C.
What is the InChIKey of prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate?
The InChIKey is JMTPWYRFSSZZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-6-7-21-14(20)12-10(4)18(17-16-12)11(5)13(19)15-8-9(2)3/h6,9,11H,1,7-8H2,2-5H3,(H,15,19).
What are the key properties of prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate?
prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 103114486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).