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

C12H16N6O2 — CID 103114456

IUPACprop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2ncnn2CC)c1C
InChIInChI=1S/C12H16N6O2/c1-4-6-20-12(19)11-9(3)18(16-15-11)7-10-13-8-14-17(10)5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyWPOQQPORPAXCGF-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.59
Rot. Bonds6

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

prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103114456) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103114456
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Nameprop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2ncnn2CC)c1C
InChIInChI=1S/C12H16N6O2/c1-4-6-20-12(19)11-9(3)18(16-15-11)7-10-13-8-14-17(10)5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyWPOQQPORPAXCGF-UHFFFAOYSA-N
XLogP0.59
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114472
prop-2-enyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114441
prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114484
prop-2-enyl 1-[(2,6-difluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103114503
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-(cyclopropylmethyl)-5-methyltriazole-4-carboxylate
CID 103114103
prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103114174
prop-2-enyl 1-[(5-fluoro-2-methylphenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103114347
prop-2-enyl 5-methyl-1-(2-phenoxyethyl)triazole-4-carboxylate
CID 103114410
prop-2-enyl 5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole-4-carboxylate
CID 103114346

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate (CID 103114456) is prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate is C=CCOC(=O)c1nnn(Cc2ncnn2CC)c1C.
What is the InChIKey of prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is WPOQQPORPAXCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-4-6-20-12(19)11-9(3)18(16-15-11)7-10-13-8-14-17(10)5-2/h4,8H,1,5-7H2,2-3H3.
What are the key properties of prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate?
prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103114456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).