4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C13H10N4OS2 — CID 135478132

IUPAC4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1/C=N/n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H10N4OS2/c18-10-5-2-1-4-9(10)8-14-17-12(15-16-13(17)19)11-6-3-7-20-11/h1-8,18H,(H,16,19)/b14-8+
InChIKeyHKQRZWKDKZSSOF-RIYZIHGNSA-N
MW302.38 g/mol
LogP3.26
Rot. Bonds3

About 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 135478132) has the molecular formula C13H10N4OS2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID135478132
Molecular FormulaC13H10N4OS2
Molecular Weight302.38 g/mol
Exact Mass302.03
IUPAC Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1/C=N/n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C13H10N4OS2/c18-10-5-2-1-4-9(10)8-14-17-12(15-16-13(17)19)11-6-3-7-20-11/h1-8,18H,(H,16,19)/b14-8+
InChIKeyHKQRZWKDKZSSOF-RIYZIHGNSA-N
XLogP3.26
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.26
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-{[(E)-(4-methoxyphenyl)methylidene]amino}-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol
CID 9581904
4-{[(E)-(3-methoxyphenyl)methylidene]amino}-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol
CID 9692113
2-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135401264
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135470822
5-(2-Methoxy-PH)-4-(((3-ME-2-thienyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859340
5-(3-Meo-phenyl)-4-(((3-ME-2-thienyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859376
5-(2-Methoxyphenyl)-4-((2-thienylmethylene)amino)-4H-1,2,4-triazole-3-thiol
CID 9557836
5-(2-Methoxy-PH)-4-(((5-ME-2-thienyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859339
5-(3-Methoxyphenyl)-4-((2-thienylmethylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6879194
4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 3379492
4-[(2-Hydroxybenzylidene)amino]-5-(2-thienylmethyl)-2H-1,2,4-triazol-3(4H)-one
CID 139069667
3-(5-fluoro-2-hydroxyphenyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 155799660

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 135478132) is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Oc1ccccc1/C=N/n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HKQRZWKDKZSSOF-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H10N4OS2/c18-10-5-2-1-4-9(10)8-14-17-12(15-16-13(17)19)11-6-3-7-20-11/h1-8,18H,(H,16,19)/b14-8+.
What are the key properties of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 302.38 g/mol, XLogP of 3.26, 3 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-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135478132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).