3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one

C16H13ClN4O3 — CID 137133357

IUPAC3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc(Cl)cc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H13ClN4O3/c17-12-4-1-10(2-5-12)8-15-19-20-16(24)21(15)18-9-11-3-6-13(22)14(23)7-11/h1-7,9,22-23H,8H2,(H,20,24)/b18-9+
InChIKeyWUKHGEDDRZKFOI-GIJQJNRQSA-N
MW344.76 g/mol
LogP2.11
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one

3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 137133357) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID137133357
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc(Cl)cc2)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H13ClN4O3/c17-12-4-1-10(2-5-12)8-15-19-20-16(24)21(15)18-9-11-3-6-13(22)14(23)7-11/h1-7,9,22-23H,8H2,(H,20,24)/b18-9+
InChIKeyWUKHGEDDRZKFOI-GIJQJNRQSA-N
XLogP2.11
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (CID 137133357) is 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccc(Cl)cc2)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is WUKHGEDDRZKFOI-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-12-4-1-10(2-5-12)8-15-19-20-16(24)21(15)18-9-11-3-6-13(22)14(23)7-11/h1-7,9,22-23H,8H2,(H,20,24)/b18-9+.
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 344.76 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137133357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).