2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol

C18H16N4O4 — CID 118731829

IUPAC2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
SMILESC=CCc1ccc(OCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)c(O)c1
InChIInChI=1S/C18H16N4O4/c1-2-4-13-7-8-18(17(23)9-13)26-12-14-11-21(20-19-14)15-5-3-6-16(10-15)22(24)25/h2-3,5-11,23H,1,4,12H2
InChIKeyNWOYLRZYXLNMIU-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.19
Rot. Bonds7

About 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol

2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol (PubChem CID 118731829) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol.

Molecular Properties

Compound Name2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
PubChem CID118731829
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
SMILESC=CCc1ccc(OCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)c(O)c1
InChIInChI=1S/C18H16N4O4/c1-2-4-13-7-8-18(17(23)9-13)26-12-14-11-21(20-19-14)15-5-3-6-16(10-15)22(24)25/h2-3,5-11,23H,1,4,12H2
InChIKeyNWOYLRZYXLNMIU-UHFFFAOYSA-N
XLogP3.19
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
CID 113374554
(E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide
CID 155807368
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122191353
4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
CID 66561596
1-phenyl-4-prop-2-enyltriazole
CID 70124249
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 59052586
4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one
CID 139232251
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
The IUPAC name of 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol (CID 118731829) is 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol.
What is the SMILES notation for 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
The canonical SMILES for 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol is C=CCc1ccc(OCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)c(O)c1.
What is the InChIKey of 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
The InChIKey is NWOYLRZYXLNMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-2-4-13-7-8-18(17(23)9-13)26-12-14-11-21(20-19-14)15-5-3-6-16(10-15)22(24)25/h2-3,5-11,23H,1,4,12H2.
What are the key properties of 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol has a molecular weight of 352.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol is sourced from PubChem (CID 118731829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).