(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

C17H19N5O2 — CID 52555364

IUPAC(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H19N5O2/c1-2-24-9-3-8-20-17(23)15(11-18)10-14-4-6-16(7-5-14)22-13-19-12-21-22/h4-7,10,12-13H,2-3,8-9H2,1H3,(H,20,23)/b15-10-
InChIKeyQNQYWMDDRWROMY-GDNBJRDFSA-N
MW325.37 g/mol
LogP1.72
Rot. Bonds8

About (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide (PubChem CID 52555364) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
PubChem CID52555364
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H19N5O2/c1-2-24-9-3-8-20-17(23)15(11-18)10-14-4-6-16(7-5-14)22-13-19-12-21-22/h4-7,10,12-13H,2-3,8-9H2,1H3,(H,20,23)/b15-10-
InChIKeyQNQYWMDDRWROMY-GDNBJRDFSA-N
XLogP1.72
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
N-(3-ethoxypropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18138197
N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 76858246
(Z)-2-cyano-N-(2-methylphenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 52555357
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 178189817
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481140
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide (CID 52555364) is (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C\c1ccc(-n2cncn2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is QNQYWMDDRWROMY-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-2-24-9-3-8-20-17(23)15(11-18)10-14-4-6-16(7-5-14)22-13-19-12-21-22/h4-7,10,12-13H,2-3,8-9H2,1H3,(H,20,23)/b15-10-.
What are the key properties of (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 325.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 52555364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).