(Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

C16H20N4O4 — CID 13218595

IUPAC(Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILESCCOC(C)(C)C(O)/C(=C/c1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C16H20N4O4/c1-4-24-16(2,3)15(21)14(19-11-17-10-18-19)9-12-5-7-13(8-6-12)20(22)23/h5-11,15,21H,4H2,1-3H3/b14-9-
InChIKeyWDCHBTKJYMFAJS-ZROIWOOFSA-N
MW332.36 g/mol
LogP2.36
Rot. Bonds7

About (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

(Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol (PubChem CID 13218595) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol.

Molecular Properties

Compound Name(Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
PubChem CID13218595
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILESCCOC(C)(C)C(O)/C(=C/c1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C16H20N4O4/c1-4-24-16(2,3)15(21)14(19-11-17-10-18-19)9-12-5-7-13(8-6-12)20(22)23/h5-11,15,21H,4H2,1-3H3/b14-9-
InChIKeyWDCHBTKJYMFAJS-ZROIWOOFSA-N
XLogP2.36
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol?
The IUPAC name of (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol (CID 13218595) is (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol.
What is the SMILES notation for (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol?
The canonical SMILES for (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol is CCOC(C)(C)C(O)/C(=C/c1ccc([N+](=O)[O-])cc1)n1cncn1.
What is the InChIKey of (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol?
The InChIKey is WDCHBTKJYMFAJS-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-4-24-16(2,3)15(21)14(19-11-17-10-18-19)9-12-5-7-13(8-6-12)20(22)23/h5-11,15,21H,4H2,1-3H3/b14-9-.
What are the key properties of (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol?
(Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol has a molecular weight of 332.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol is sourced from PubChem (CID 13218595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).