prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate

C12H12N4O2 — CID 3695103

IUPACprop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESC=CCOC(=O)c1ccc(-n2cnc(C)n2)nc1
InChIInChI=1S/C12H12N4O2/c1-3-6-18-12(17)10-4-5-11(13-7-10)16-8-14-9(2)15-16/h3-5,7-8H,1,6H2,2H3
InChIKeyLCEUZVMPSHSPLS-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.31
Rot. Bonds4

About prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate

prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 3695103) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate
PubChem CID3695103
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Nameprop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESC=CCOC(=O)c1ccc(-n2cnc(C)n2)nc1
InChIInChI=1S/C12H12N4O2/c1-3-6-18-12(17)10-4-5-11(13-7-10)16-8-14-9(2)15-16/h3-5,7-8H,1,6H2,2H3
InChIKeyLCEUZVMPSHSPLS-UHFFFAOYSA-N
XLogP1.31
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Etazolate
CID 3277
Etazolate Hydrochloride
CID 37274
Cartazolate
CID 37015
ethyl 5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 742041
(1,2,3,4)Tetrazolo(1,5-a)pyridine-8-carboxylic acid
CID 346464
6-(1H-pyrazol-1-yl)pyridine-3-carboxylic acid
CID 2763614
Ethyl 2-aminopyridine-3-carboxylate
CID 12433260
1-Ethyl-4-(N''-isopropylidene-hydrazino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CID 53694473
Prop-2-enyl 4-amino-6-methyl-1-pent-4-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9994975
Ethyl 4-amino-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10016303
Prop-2-enyl 4-amino-1-(3-methylbutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10016983
Ethyl 4-amino-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10083347

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 3695103) is prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate is C=CCOC(=O)c1ccc(-n2cnc(C)n2)nc1.
What is the InChIKey of prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The InChIKey is LCEUZVMPSHSPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-3-6-18-12(17)10-4-5-11(13-7-10)16-8-14-9(2)15-16/h3-5,7-8H,1,6H2,2H3.
What are the key properties of prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate?
prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 3695103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).