(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide

C18H17N5O2 — CID 707935

IUPAC(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc(N)n(-c2ccccc2)n1
InChIInChI=1S/C18H17N5O2/c1-25-15-10-6-5-7-13(15)11-12-16(24)20-18-21-17(19)23(22-18)14-8-3-2-4-9-14/h2-12H,1H3,(H3,19,20,21,22,24)/b12-11+
InChIKeyVLJKEWOJKQIVIX-VAWYXSNFSA-N
MW335.37 g/mol
LogP2.51
Rot. Bonds5

About (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 707935) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID707935
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nc(N)n(-c2ccccc2)n1
InChIInChI=1S/C18H17N5O2/c1-25-15-10-6-5-7-13(15)11-12-16(24)20-18-21-17(19)23(22-18)14-8-3-2-4-9-14/h2-12H,1H3,(H3,19,20,21,22,24)/b12-11+
InChIKeyVLJKEWOJKQIVIX-VAWYXSNFSA-N
XLogP2.51
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide (CID 707935) is (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1nc(N)n(-c2ccccc2)n1.
What is the InChIKey of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is VLJKEWOJKQIVIX-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-25-15-10-6-5-7-13(15)11-12-16(24)20-18-21-17(19)23(22-18)14-8-3-2-4-9-14/h2-12H,1H3,(H3,19,20,21,22,24)/b12-11+.
What are the key properties of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 335.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 707935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).