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

C16H20N4O2 — CID 51135075

IUPAC(E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2n[nH]c(C(C)C)n2)cc1
InChIInChI=1S/C16H20N4O2/c1-4-22-13-8-5-12(6-9-13)7-10-14(21)17-16-18-15(11(2)3)19-20-16/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21)/b10-7+
InChIKeyQYBNJEHZJXZLCE-JXMROGBWSA-N
MW300.36 g/mol
LogP2.98
Rot. Bonds6

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

(E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide (PubChem CID 51135075) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide
PubChem CID51135075
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2n[nH]c(C(C)C)n2)cc1
InChIInChI=1S/C16H20N4O2/c1-4-22-13-8-5-12(6-9-13)7-10-14(21)17-16-18-15(11(2)3)19-20-16/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21)/b10-7+
InChIKeyQYBNJEHZJXZLCE-JXMROGBWSA-N
XLogP2.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 83090120
(E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide
CID 51107564
2-[4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]acetic acid
CID 167761393
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
(E)-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 804776
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enamide
CID 17227148
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 134030881
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide (CID 51135075) is (E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2n[nH]c(C(C)C)n2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The InChIKey is QYBNJEHZJXZLCE-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-4-22-13-8-5-12(6-9-13)7-10-14(21)17-16-18-15(11(2)3)19-20-16/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21)/b10-7+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
(E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)prop-2-enamide is sourced from PubChem (CID 51135075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).