(E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

C17H16N4O2 — CID 7582821

IUPAC(E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/c1ccco1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H16N4O2/c1-13(20-17(22)9-8-16-3-2-10-23-16)14-4-6-15(7-5-14)21-12-18-11-19-21/h2-13H,1H3,(H,20,22)/b9-8+/t13-/m1/s1
InChIKeyYXISKHTWCFHBBY-MMQHEFTJSA-N
MW308.34 g/mol
LogP2.75
Rot. Bonds5

About (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 7582821) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID7582821
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/c1ccco1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H16N4O2/c1-13(20-17(22)9-8-16-3-2-10-23-16)14-4-6-15(7-5-14)21-12-18-11-19-21/h2-13H,1H3,(H,20,22)/b9-8+/t13-/m1/s1
InChIKeyYXISKHTWCFHBBY-MMQHEFTJSA-N
XLogP2.75
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.75
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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Related Compounds

(E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51197710
(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide
CID 95330155
(E)-3-(furan-2-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
CID 7936596
(E)-3-(furan-2-yl)-N-[1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide
CID 75407981
(E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 7944605
(E)-3-(furan-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 113246886
(E)-3-(furan-2-yl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]prop-2-enamide
CID 110208417
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 55549884
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 32966489
4-fluoro-N-[4-[1-[3-(furan-2-yl)prop-2-enoylamino]ethyl]phenyl]benzamide
CID 76866558
4-fluoro-N-[4-[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]ethyl]phenyl]benzamide
CID 60537830

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (CID 7582821) is (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is C[C@@H](NC(=O)/C=C/c1ccco1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is YXISKHTWCFHBBY-MMQHEFTJSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-13(20-17(22)9-8-16-3-2-10-23-16)14-4-6-15(7-5-14)21-12-18-11-19-21/h2-13H,1H3,(H,20,22)/b9-8+/t13-/m1/s1.
What are the key properties of (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 7582821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).