(E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide

C13H14N4O2 — CID 54885197

IUPAC(E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCc1ncn[nH]1
InChIInChI=1S/C13H14N4O2/c1-19-11-5-3-2-4-10(11)6-7-13(18)14-8-12-15-9-16-17-12/h2-7,9H,8H2,1H3,(H,14,18)(H,15,16,17)/b7-6+
InChIKeyOVILFGWQHDDDIM-VOTSOKGWSA-N
MW258.28 g/mol
LogP1.14
Rot. Bonds5

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

(E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide (PubChem CID 54885197) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
PubChem CID54885197
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCc1ncn[nH]1
InChIInChI=1S/C13H14N4O2/c1-19-11-5-3-2-4-10(11)6-7-13(18)14-8-12-15-9-16-17-12/h2-7,9H,8H2,1H3,(H,14,18)(H,15,16,17)/b7-6+
InChIKeyOVILFGWQHDDDIM-VOTSOKGWSA-N
XLogP1.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.14
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

N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
(E)-3-(2-methoxyphenyl)-N-[(2R)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 40648014
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78811558
(E)-3-(2-methoxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874819
2-(2-ethoxyphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60983446
3,4-dimethoxy-N-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 108935148

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide (CID 54885197) is (E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NCc1ncn[nH]1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The InChIKey is OVILFGWQHDDDIM-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-19-11-5-3-2-4-10(11)6-7-13(18)14-8-12-15-9-16-17-12/h2-7,9H,8H2,1H3,(H,14,18)(H,15,16,17)/b7-6+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide has a molecular weight of 258.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 54885197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).