(E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide

C17H14ClN5O — CID 53385626

IUPAC(E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESNc1ccc(NC(=O)/C=C/n2cnc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C17H14ClN5O/c18-13-3-1-2-12(10-13)17-20-11-23(22-17)9-8-16(24)21-15-6-4-14(19)5-7-15/h1-11H,19H2,(H,21,24)/b9-8+
InChIKeyUFBGPWSHVRYAPK-CMDGGOBGSA-N
MW339.79 g/mol
LogP3.29
Rot. Bonds4

About (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide

(E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 53385626) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID53385626
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name(E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESNc1ccc(NC(=O)/C=C/n2cnc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C17H14ClN5O/c18-13-3-1-2-12(10-13)17-20-11-23(22-17)9-8-16(24)21-15-6-4-14(19)5-7-15/h1-11H,19H2,(H,21,24)/b9-8+
InChIKeyUFBGPWSHVRYAPK-CMDGGOBGSA-N
XLogP3.29
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide (CID 53385626) is (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide is Nc1ccc(NC(=O)/C=C/n2cnc(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is UFBGPWSHVRYAPK-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-13-3-1-2-12(10-13)17-20-11-23(22-17)9-8-16(24)21-15-6-4-14(19)5-7-15/h1-11H,19H2,(H,21,24)/b9-8+.
What are the key properties of (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
(E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 339.79 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 53385626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).