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

C20H20N4O — CID 51197710

IUPAC(E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NC(C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C20H20N4O/c1-15-4-3-5-17(12-15)6-11-20(25)23-16(2)18-7-9-19(10-8-18)24-14-21-13-22-24/h3-14,16H,1-2H3,(H,23,25)/b11-6+
InChIKeyANNZFGDTCOAUOS-IZZDOVSWSA-N
MW332.41 g/mol
LogP3.47
Rot. Bonds5

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

(E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 51197710) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID51197710
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NC(C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C20H20N4O/c1-15-4-3-5-17(12-15)6-11-20(25)23-16(2)18-7-9-19(10-8-18)24-14-21-13-22-24/h3-14,16H,1-2H3,(H,23,25)/b11-6+
InChIKeyANNZFGDTCOAUOS-IZZDOVSWSA-N
XLogP3.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-(furan-2-yl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 7582821
(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide
CID 95330155
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111
(2R)-2-(3-methylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 31438428
(E)-3-(3-methylphenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 48664048
3-[(3-methylphenyl)methoxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 134037268
(E)-3-(3-aminophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 115344734
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134041283
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
(E)-3-(3-methylphenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791769
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (CID 51197710) is (E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is Cc1cccc(/C=C/C(=O)NC(C)c2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is ANNZFGDTCOAUOS-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H20N4O/c1-15-4-3-5-17(12-15)6-11-20(25)23-16(2)18-7-9-19(10-8-18)24-14-21-13-22-24/h3-14,16H,1-2H3,(H,23,25)/b11-6+.
What are the key properties of (E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 332.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 51197710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).