prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate

C14H22N4O3 — CID 103114298

IUPACprop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC(=O)NCCC(C)C)c1C
InChIInChI=1S/C14H22N4O3/c1-5-8-21-14(20)13-11(4)18(17-16-13)9-12(19)15-7-6-10(2)3/h5,10H,1,6-9H2,2-4H3,(H,15,19)
InChIKeyAFQKDSUXSVPNGO-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.09
Rot. Bonds8

About prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate

prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 103114298) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID103114298
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nameprop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC(=O)NCCC(C)C)c1C
InChIInChI=1S/C14H22N4O3/c1-5-8-21-14(20)13-11(4)18(17-16-13)9-12(19)15-7-6-10(2)3/h5,10H,1,6-9H2,2-4H3,(H,15,19)
InChIKeyAFQKDSUXSVPNGO-UHFFFAOYSA-N
XLogP1.09
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate (CID 103114298) is prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate is C=CCOC(=O)c1nnn(CC(=O)NCCC(C)C)c1C.
What is the InChIKey of prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is AFQKDSUXSVPNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-5-8-21-14(20)13-11(4)18(17-16-13)9-12(19)15-7-6-10(2)3/h5,10H,1,6-9H2,2-4H3,(H,15,19).
What are the key properties of prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate?
prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 1.09, 8 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-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 103114298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).