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

C15H15N5OS2 — CID 135923310

IUPAC4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1csc(-c2n[nH]c(=S)n2/N=C/c2ccccc2O)n1
InChIInChI=1S/C15H15N5OS2/c1-9(2)11-8-23-14(17-11)13-18-19-15(22)20(13)16-7-10-5-3-4-6-12(10)21/h3-9,21H,1-2H3,(H,19,22)/b16-7+
InChIKeyHQVNYZGNROEXPK-FRKPEAEDSA-N
MW345.45 g/mol
LogP3.78
Rot. Bonds4

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

4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135923310) has the molecular formula C15H15N5OS2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135923310
Molecular FormulaC15H15N5OS2
Molecular Weight345.45 g/mol
Exact Mass345.07
IUPAC Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1csc(-c2n[nH]c(=S)n2/N=C/c2ccccc2O)n1
InChIInChI=1S/C15H15N5OS2/c1-9(2)11-8-23-14(17-11)13-18-19-15(22)20(13)16-7-10-5-3-4-6-12(10)21/h3-9,21H,1-2H3,(H,19,22)/b16-7+
InChIKeyHQVNYZGNROEXPK-FRKPEAEDSA-N
XLogP3.78
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Benzaldehyde, 4-hydroxy-, (4-tert-butyl-2-thiazolyl)hydrazone
CID 135492169
4-(4-Methoxybenzylideneamino)-5-(4-isopropylthiazol-2-yl)-4H-1,2,4-triazole-3-thiol
CID 46202844
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-propan-2-yl-1,3-thiazole-2-carboxamide
CID 135857179
4-[(E)-[3-(4-isopropylthiazol-2-yl)-5-sulfanyl-1,2,4-triazol-4-yl]iminomethyl]-2-methoxy-phenol
CID 135923322
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 155549207
5-(4-isopropylthiazol-2-yl)-4-[(E)-(4-methoxyphenyl)methyleneamino]-2-(methylamino)-1,2,4-triazole-3-thione
CID 71589187
2-[(E)-1-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 172470124
4-[[(4-Tert-butyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 588193
2-{(1E)-1-[2-(4-tert-butyl-1,3-thiazol-2-yl)hydrazinylidene]ethyl}phenol
CID 135492173
4-Fluoro-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168616919
2-Fluoro-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168616963
3-Fluoro-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168616989

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione (CID 135923310) is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione is CC(C)c1csc(-c2n[nH]c(=S)n2/N=C/c2ccccc2O)n1.
What is the InChIKey of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HQVNYZGNROEXPK-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H15N5OS2/c1-9(2)11-8-23-14(17-11)13-18-19-15(22)20(13)16-7-10-5-3-4-6-12(10)21/h3-9,21H,1-2H3,(H,19,22)/b16-7+.
What are the key properties of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 345.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135923310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).