(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide

C11H12N6O2 — CID 110488934

IUPAC(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCCOc1ncc(/C=C/C(=O)Nc2ncn[nH]2)cn1
InChIInChI=1S/C11H12N6O2/c1-2-19-11-12-5-8(6-13-11)3-4-9(18)16-10-14-7-15-17-10/h3-7H,2H2,1H3,(H2,14,15,16,17,18)/b4-3+
InChIKeyMYQJZPGLYVZJQU-ONEGZZNKSA-N
MW260.26 g/mol
LogP0.65
Rot. Bonds5

About (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide

(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide (PubChem CID 110488934) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
PubChem CID110488934
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESCCOc1ncc(/C=C/C(=O)Nc2ncn[nH]2)cn1
InChIInChI=1S/C11H12N6O2/c1-2-19-11-12-5-8(6-13-11)3-4-9(18)16-10-14-7-15-17-10/h3-7H,2H2,1H3,(H2,14,15,16,17,18)/b4-3+
InChIKeyMYQJZPGLYVZJQU-ONEGZZNKSA-N
XLogP0.65
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 76873152
N-(1H-1,2,4-triazol-5-yl)but-2-enamide
CID 76981365
(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 2329721
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-2-ylprop-2-enamide
CID 110488977
3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
CID 169460467
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 110488978
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-methylpropyl)prop-2-enamide
CID 110488969
2-ethoxy-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 61216264
(E)-3-(4-ethoxyphenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 83090120
N-(1H-1,2,4-triazol-5-yl)butanamide
CID 5020131
2-[[(E)-3-(2-ethoxypyrimidin-5-yl)prop-2-enoyl]-methylamino]acetic acid
CID 110488946
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110488953

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide (CID 110488934) is (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide is CCOc1ncc(/C=C/C(=O)Nc2ncn[nH]2)cn1.
What is the InChIKey of (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
The InChIKey is MYQJZPGLYVZJQU-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-2-19-11-12-5-8(6-13-11)3-4-9(18)16-10-14-7-15-17-10/h3-7H,2H2,1H3,(H2,14,15,16,17,18)/b4-3+.
What are the key properties of (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide has a molecular weight of 260.26 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide is sourced from PubChem (CID 110488934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).