3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

C19H18Cl2N4O2 — CID 57118863

IUPAC3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESC=C(NOCc1ccc(Cl)c(Cl)c1)C(O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H18Cl2N4O2/c1-14(24-27-10-15-7-8-17(20)18(21)9-15)19(26,11-25-13-22-12-23-25)16-5-3-2-4-6-16/h2-9,12-13,24,26H,1,10-11H2
InChIKeyWWYYTTWCSUXCBN-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.71
Rot. Bonds8

About 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (PubChem CID 57118863) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
PubChem CID57118863
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESC=C(NOCc1ccc(Cl)c(Cl)c1)C(O)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H18Cl2N4O2/c1-14(24-27-10-15-7-8-17(20)18(21)9-15)19(26,11-25-13-22-12-23-25)16-5-3-2-4-6-16/h2-9,12-13,24,26H,1,10-11H2
InChIKeyWWYYTTWCSUXCBN-UHFFFAOYSA-N
XLogP3.71
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The IUPAC name of 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (CID 57118863) is 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is C=C(NOCc1ccc(Cl)c(Cl)c1)C(O)(Cn1cncn1)c1ccccc1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The InChIKey is WWYYTTWCSUXCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c1-14(24-27-10-15-7-8-17(20)18(21)9-15)19(26,11-25-13-22-12-23-25)16-5-3-2-4-6-16/h2-9,12-13,24,26H,1,10-11H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol has a molecular weight of 405.29 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methoxyamino]-2-phenyl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is sourced from PubChem (CID 57118863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).