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

C15H18N4O4 — CID 54155132

IUPAC4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILESCOC(C)(C)C(O)C(=Cc1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C15H18N4O4/c1-15(2,23-3)14(20)13(18-10-16-9-17-18)8-11-4-6-12(7-5-11)19(21)22/h4-10,14,20H,1-3H3
InChIKeyOKMZGDGNJUNQIH-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.97
Rot. Bonds6

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

4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol (PubChem CID 54155132) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
PubChem CID54155132
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILESCOC(C)(C)C(O)C(=Cc1ccc([N+](=O)[O-])cc1)n1cncn1
InChIInChI=1S/C15H18N4O4/c1-15(2,23-3)14(20)13(18-10-16-9-17-18)8-11-4-6-12(7-5-11)19(21)22/h4-10,14,20H,1-3H3
InChIKeyOKMZGDGNJUNQIH-UHFFFAOYSA-N
XLogP1.97
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.97
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 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol?
The IUPAC name of 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol (CID 54155132) is 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol.
What is the SMILES notation for 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol?
The canonical SMILES for 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol is COC(C)(C)C(O)C(=Cc1ccc([N+](=O)[O-])cc1)n1cncn1.
What is the InChIKey of 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol?
The InChIKey is OKMZGDGNJUNQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-15(2,23-3)14(20)13(18-10-16-9-17-18)8-11-4-6-12(7-5-11)19(21)22/h4-10,14,20H,1-3H3.
What are the key properties of 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol?
4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol has a molecular weight of 318.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol is sourced from PubChem (CID 54155132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).