(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide

C15H18N4O — CID 95330155

IUPAC(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide
SMILESCC/C=C/C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C15H18N4O/c1-3-4-5-15(20)18-12(2)13-6-8-14(9-7-13)19-11-16-10-17-19/h4-12H,3H2,1-2H3,(H,18,20)/b5-4+/t12-/m0/s1
InChIKeyMKMFNORBAWEPOT-ITKZLYELSA-N
MW270.34 g/mol
LogP2.41
Rot. Bonds5

About (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide

(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide (PubChem CID 95330155) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide
PubChem CID95330155
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide
SMILESCC/C=C/C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C15H18N4O/c1-3-4-5-15(20)18-12(2)13-6-8-14(9-7-13)19-11-16-10-17-19/h4-12H,3H2,1-2H3,(H,18,20)/b5-4+/t12-/m0/s1
InChIKeyMKMFNORBAWEPOT-ITKZLYELSA-N
XLogP2.41
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.41
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)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51197710
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
(2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 94677261
2-(ethylamino)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 97138534
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide
CID 95715538
2-cyclopentyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41088887
2-thiophen-3-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 8933948
(2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 95272174
(2R)-2-but-3-enoxy-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 95272171
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide (CID 95330155) is (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide is CC/C=C/C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide?
The InChIKey is MKMFNORBAWEPOT-ITKZLYELSA-N. The full InChI is InChI=1S/C15H18N4O/c1-3-4-5-15(20)18-12(2)13-6-8-14(9-7-13)19-11-16-10-17-19/h4-12H,3H2,1-2H3,(H,18,20)/b5-4+/t12-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide?
(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide has a molecular weight of 270.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide is sourced from PubChem (CID 95330155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).