prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate

C11H17N3O2 — CID 103114328

IUPACprop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(C(C)CC)c1C
InChIInChI=1S/C11H17N3O2/c1-5-7-16-11(15)10-9(4)14(13-12-10)8(3)6-2/h5,8H,1,6-7H2,2-4H3
InChIKeyMOGYLPUJAIIRTD-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.90
Rot. Bonds5

About prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate

prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate (PubChem CID 103114328) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate
PubChem CID103114328
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Nameprop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(C(C)CC)c1C
InChIInChI=1S/C11H17N3O2/c1-5-7-16-11(15)10-9(4)14(13-12-10)8(3)6-2/h5,8H,1,6-7H2,2-4H3
InChIKeyMOGYLPUJAIIRTD-UHFFFAOYSA-N
XLogP1.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103114486
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103114174
prop-2-enyl 1-(cyclopropylmethyl)-5-methyltriazole-4-carboxylate
CID 103114103
prop-2-enyl 5-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103114298
prop-2-enyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114441
prop-2-enyl 5-methyl-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate
CID 107530798
prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate
CID 103114452
prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114484
prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114472
prop-2-enyl 1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 106992969
prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114265

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate?
The IUPAC name of prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate (CID 103114328) is prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate is C=CCOC(=O)c1nnn(C(C)CC)c1C.
What is the InChIKey of prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate?
The InChIKey is MOGYLPUJAIIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-5-7-16-11(15)10-9(4)14(13-12-10)8(3)6-2/h5,8H,1,6-7H2,2-4H3.
What are the key properties of prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate?
prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103114328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).