(E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide

C12H12N4O2 — CID 1204060

IUPAC(E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C12H12N4O2/c1-18-11-5-2-10(3-6-11)4-7-12(17)15-16-8-13-14-9-16/h2-9H,1H3,(H,15,17)/b7-4+
InChIKeyISDKGCKLEKTDGD-QPJJXVBHSA-N
MW244.25 g/mol
LogP1.07
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide (PubChem CID 1204060) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
PubChem CID1204060
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name(E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nn2cnnc2)cc1
InChIInChI=1S/C12H12N4O2/c1-18-11-5-2-10(3-6-11)4-7-12(17)15-16-8-13-14-9-16/h2-9H,1H3,(H,15,17)/b7-4+
InChIKeyISDKGCKLEKTDGD-QPJJXVBHSA-N
XLogP1.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide (CID 1204060) is (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nn2cnnc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide?
The InChIKey is ISDKGCKLEKTDGD-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-18-11-5-2-10(3-6-11)4-7-12(17)15-16-8-13-14-9-16/h2-9H,1H3,(H,15,17)/b7-4+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide has a molecular weight of 244.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)prop-2-enamide is sourced from PubChem (CID 1204060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).