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

C18H17N5O2 — CID 707930

IUPAC(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5O2/c1-25-15-10-7-13(8-11-15)9-12-16(24)20-18-21-17(19)23(22-18)14-5-3-2-4-6-14/h2-12H,1H3,(H3,19,20,21,22,24)/b12-9+
InChIKeyRXLGAYPRAKOXRT-FMIVXFBMSA-N
MW335.37 g/mol
LogP2.51
Rot. Bonds5

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

(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 707930) 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-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID707930
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-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5O2/c1-25-15-10-7-13(8-11-15)9-12-16(24)20-18-21-17(19)23(22-18)14-5-3-2-4-6-14/h2-12H,1H3,(H3,19,20,21,22,24)/b12-9+
InChIKeyRXLGAYPRAKOXRT-FMIVXFBMSA-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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Related Compounds

(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 707935
4-[5-(4-ethylphenoxy)-1H-tetrazol-1-yl]benzamide
CID 934907
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-2,6-dimethoxybenzamide
CID 3791556
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-2-methoxybenzamide
CID 707927
1-[5-(4-Methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea
CID 118721483
(2E)-N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 135419161
N-{5-[(4-methoxybenzyl)amino]-1-phenyl-1H-1,2,4-triazol-3-yl}acetamide
CID 6471255
N-{5-[(2-methoxybenzyl)amino]-1-phenyl-1H-1,2,4-triazol-3-yl}propanamide
CID 8071616
N-[5-(4-ethoxyanilino)-1H-1,2,4-triazol-3-yl]benzamide
CID 162653608
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-4-methoxybenzamide
CID 930814
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide
CID 662026
N-acetyl-N-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]acetamide
CID 118721224

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide (CID 707930) is (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1.
What is the InChIKey of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is RXLGAYPRAKOXRT-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-25-15-10-7-13(8-11-15)9-12-16(24)20-18-21-17(19)23(22-18)14-5-3-2-4-6-14/h2-12H,1H3,(H3,19,20,21,22,24)/b12-9+.
What are the key properties of (E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-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-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 707930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).