(E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid

C12H12N4O2 — CID 80632887

IUPAC(E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1nc(C)n(-c2ccc(/C=C/C(=O)O)cn2)n1
InChIInChI=1S/C12H12N4O2/c1-8-14-9(2)16(15-8)11-5-3-10(7-13-11)4-6-12(17)18/h3-7H,1-2H3,(H,17,18)/b6-4+
InChIKeyHWJVSOFBNUVKSP-GQCTYLIASA-N
MW244.25 g/mol
LogP1.38
Rot. Bonds3

About (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80632887) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80632887
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name(E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1nc(C)n(-c2ccc(/C=C/C(=O)O)cn2)n1
InChIInChI=1S/C12H12N4O2/c1-8-14-9(2)16(15-8)11-5-3-10(7-13-11)4-6-12(17)18/h3-7H,1-2H3,(H,17,18)/b6-4+
InChIKeyHWJVSOFBNUVKSP-GQCTYLIASA-N
XLogP1.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-(4-chloro-3-methylpyrazol-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633271
3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enoic acid
CID 69116911
5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridine
CID 66233909
(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80632941
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80637473
(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 10681065
(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633925
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 80632887) is (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid is Cc1nc(C)n(-c2ccc(/C=C/C(=O)O)cn2)n1.
What is the InChIKey of (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HWJVSOFBNUVKSP-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12N4O2/c1-8-14-9(2)16(15-8)11-5-3-10(7-13-11)4-6-12(17)18/h3-7H,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80632887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).