2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione

C16H13ClN4O2S — CID 135401241

IUPAC2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESOc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)c(O)c1
InChIInChI=1S/C16H13ClN4O2S/c17-14-4-2-1-3-12(14)9-20-16(24)21(10-19-20)18-8-11-5-6-13(22)7-15(11)23/h1-8,10,22-23H,9H2/b18-8+
InChIKeyKRVYCPBUBLKFCU-QGMBQPNBSA-N
MW360.83 g/mol
LogP3.41
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione

2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione (PubChem CID 135401241) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
PubChem CID135401241
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESOc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)c(O)c1
InChIInChI=1S/C16H13ClN4O2S/c17-14-4-2-1-3-12(14)9-20-16(24)21(10-19-20)18-8-11-5-6-13(22)7-15(11)23/h1-8,10,22-23H,9H2/b18-8+
InChIKeyKRVYCPBUBLKFCU-QGMBQPNBSA-N
XLogP3.41
TPSA75.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione (CID 135401241) is 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione is Oc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)c(O)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
The InChIKey is KRVYCPBUBLKFCU-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-14-4-2-1-3-12(14)9-20-16(24)21(10-19-20)18-8-11-5-6-13(22)7-15(11)23/h1-8,10,22-23H,9H2/b18-8+.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione has a molecular weight of 360.83 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione is sourced from PubChem (CID 135401241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).