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

C12H16N6O2 — CID 103114472

IUPACprop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2nnc(C)n2C)c1C
InChIInChI=1S/C12H16N6O2/c1-5-6-20-12(19)11-8(2)18(16-15-11)7-10-14-13-9(3)17(10)4/h5H,1,6-7H2,2-4H3
InChIKeyHDBNVMLFDWSWDN-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.41
Rot. Bonds5

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

prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103114472) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103114472
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Nameprop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2nnc(C)n2C)c1C
InChIInChI=1S/C12H16N6O2/c1-5-6-20-12(19)11-8(2)18(16-15-11)7-10-14-13-9(3)17(10)4/h5H,1,6-7H2,2-4H3
InChIKeyHDBNVMLFDWSWDN-UHFFFAOYSA-N
XLogP0.41
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate (CID 103114472) is prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate is C=CCOC(=O)c1nnn(Cc2nnc(C)n2C)c1C.
What is the InChIKey of prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is HDBNVMLFDWSWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-5-6-20-12(19)11-8(2)18(16-15-11)7-10-14-13-9(3)17(10)4/h5H,1,6-7H2,2-4H3.
What are the key properties of prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate?
prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103114472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).