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

C20H17N5O2 — CID 55795546

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCc2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C20H17N5O2/c21-11-12-27-19-8-3-16(4-9-19)5-10-20(26)23-13-17-1-6-18(7-2-17)25-15-22-14-24-25/h1-10,14-15H,12-13H2,(H,23,26)/b10-5+
InChIKeyDNUNJNSQEGBSDB-BJMVGYQFSA-N
MW359.39 g/mol
LogP2.50
Rot. Bonds7

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

(E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 55795546) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID55795546
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCc2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C20H17N5O2/c21-11-12-27-19-8-3-16(4-9-19)5-10-20(26)23-13-17-1-6-18(7-2-17)25-15-22-14-24-25/h1-10,14-15H,12-13H2,(H,23,26)/b10-5+
InChIKeyDNUNJNSQEGBSDB-BJMVGYQFSA-N
XLogP2.50
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78780303
2-(4-bromophenoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55732144
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
CID 51116195
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92675033
N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 76858246
4-(1,2,4-triazol-1-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 18286168
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471057
3-[4-(cyanomethoxy)phenyl]-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110922915
(E)-N-hydroxy-3-[2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]prop-2-enamide
CID 122514073

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide (CID 55795546) is (E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide is N#CCOc1ccc(/C=C/C(=O)NCc2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is DNUNJNSQEGBSDB-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H17N5O2/c21-11-12-27-19-8-3-16(4-9-19)5-10-20(26)23-13-17-1-6-18(7-2-17)25-15-22-14-24-25/h1-10,14-15H,12-13H2,(H,23,26)/b10-5+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 359.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55795546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).