4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol

C16H15N3O3 — CID 143589119

IUPAC4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol
SMILESC=C1NN=C(c2ccc(O)cc2O)N1c1ccc(OC)cc1
InChIInChI=1S/C16H15N3O3/c1-10-17-18-16(14-8-5-12(20)9-15(14)21)19(10)11-3-6-13(22-2)7-4-11/h3-9,17,20-21H,1H2,2H3
InChIKeyBSLCTQMGPODLEW-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.35
Rot. Bonds3

About 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol

4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol (PubChem CID 143589119) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol
PubChem CID143589119
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol
SMILESC=C1NN=C(c2ccc(O)cc2O)N1c1ccc(OC)cc1
InChIInChI=1S/C16H15N3O3/c1-10-17-18-16(14-8-5-12(20)9-15(14)21)19(10)11-3-6-13(22-2)7-4-11/h3-9,17,20-21H,1H2,2H3
InChIKeyBSLCTQMGPODLEW-UHFFFAOYSA-N
XLogP2.35
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol (CID 143589119) is 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol is C=C1NN=C(c2ccc(O)cc2O)N1c1ccc(OC)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol?
The InChIKey is BSLCTQMGPODLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-17-18-16(14-8-5-12(20)9-15(14)21)19(10)11-3-6-13(22-2)7-4-11/h3-9,17,20-21H,1H2,2H3.
What are the key properties of 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol?
4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol has a molecular weight of 297.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-5-methylidene-1H-1,2,4-triazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 143589119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).