prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate

C14H17N5O2 — CID 103114398

IUPACprop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2cncn2C2CC2)c1C
InChIInChI=1S/C14H17N5O2/c1-3-6-21-14(20)13-10(2)19(17-16-13)8-12-7-15-9-18(12)11-4-5-11/h3,7,9,11H,1,4-6,8H2,2H3
InChIKeyFVRQCCNCLCZFJV-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.51
Rot. Bonds6

About prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate

prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103114398) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103114398
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Nameprop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2cncn2C2CC2)c1C
InChIInChI=1S/C14H17N5O2/c1-3-6-21-14(20)13-10(2)19(17-16-13)8-12-7-15-9-18(12)11-4-5-11/h3,7,9,11H,1,4-6,8H2,2H3
InChIKeyFVRQCCNCLCZFJV-UHFFFAOYSA-N
XLogP1.51
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 1-(cyclopropylmethyl)-5-methyltriazole-4-carboxylate
CID 103114103
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114484
5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid
CID 66148008
prop-2-enyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114441
prop-2-enyl 1-[(2,6-difluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103114503
prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114472
prop-2-enyl 5-methyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylate
CID 103114473
prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114265
prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114456
prop-2-enyl 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114385
prop-2-enyl 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylate
CID 103114064

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate (CID 103114398) is prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate is C=CCOC(=O)c1nnn(Cc2cncn2C2CC2)c1C.
What is the InChIKey of prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is FVRQCCNCLCZFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-3-6-21-14(20)13-10(2)19(17-16-13)8-12-7-15-9-18(12)11-4-5-11/h3,7,9,11H,1,4-6,8H2,2H3.
What are the key properties of prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate?
prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103114398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).