3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide

C16H14N6O2 — CID 91939496

IUPAC3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cc(-n3cncn3)ncn2)cc1
InChIInChI=1S/C16H14N6O2/c1-24-13-5-2-12(3-6-13)4-7-16(23)21-14-8-15(19-10-18-14)22-11-17-9-20-22/h2-11H,1H3,(H,18,19,21,23)
InChIKeyQCXSLDSJHNAEGH-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.72
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide

3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide (PubChem CID 91939496) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide
PubChem CID91939496
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cc(-n3cncn3)ncn2)cc1
InChIInChI=1S/C16H14N6O2/c1-24-13-5-2-12(3-6-13)4-7-16(23)21-14-8-15(19-10-18-14)22-11-17-9-20-22/h2-11H,1H3,(H,18,19,21,23)
InChIKeyQCXSLDSJHNAEGH-UHFFFAOYSA-N
XLogP1.72
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide
CID 110208417
(E)-N-(6-chloropyrazin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 104820113
3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
CID 71960586
(E)-3-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)prop-2-enamide
CID 122301600
(E)-3-phenyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
CID 122309615
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 30806009
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
(E)-3-(4-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 2547662
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 35371477

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide (CID 91939496) is 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2cc(-n3cncn3)ncn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide?
The InChIKey is QCXSLDSJHNAEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-24-13-5-2-12(3-6-13)4-7-16(23)21-14-8-15(19-10-18-14)22-11-17-9-20-22/h2-11H,1H3,(H,18,19,21,23).
What are the key properties of 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide?
3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide has a molecular weight of 322.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide is sourced from PubChem (CID 91939496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).