4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one

C14H12N4O2S — CID 139069667

IUPAC4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2cccs2)n1/N=C/c1ccccc1O
InChIInChI=1S/C14H12N4O2S/c19-12-6-2-1-4-10(12)9-15-18-13(16-17-14(18)20)8-11-5-3-7-21-11/h1-7,9,19H,8H2,(H,17,20)/b15-9+
InChIKeyIBXGNYNCWWXOBH-OQLLNIDSSA-N
MW300.34 g/mol
LogP1.81
Rot. Bonds4

About 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one

4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 139069667) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID139069667
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2cccs2)n1/N=C/c1ccccc1O
InChIInChI=1S/C14H12N4O2S/c19-12-6-2-1-4-10(12)9-15-18-13(16-17-14(18)20)8-11-5-3-7-21-11/h1-7,9,19H,8H2,(H,17,20)/b15-9+
InChIKeyIBXGNYNCWWXOBH-OQLLNIDSSA-N
XLogP1.81
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 139069667) is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2cccs2)n1/N=C/c1ccccc1O.
What is the InChIKey of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is IBXGNYNCWWXOBH-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-12-6-2-1-4-10(12)9-15-18-13(16-17-14(18)20)8-11-5-3-7-21-11/h1-7,9,19H,8H2,(H,17,20)/b15-9+.
What are the key properties of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 300.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139069667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).