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

C16H17N5O2S2 — CID 135923322

IUPAC4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)n[nH]c2=S)ccc1O
InChIInChI=1S/C16H17N5O2S2/c1-9(2)11-8-25-15(18-11)14-19-20-16(24)21(14)17-7-10-4-5-12(22)13(6-10)23-3/h4-9,22H,1-3H3,(H,20,24)/b17-7+
InChIKeyAPJJWSCNUDCLSE-REZTVBANSA-N
MW375.48 g/mol
LogP3.78
Rot. Bonds5

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

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135923322) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135923322
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)n[nH]c2=S)ccc1O
InChIInChI=1S/C16H17N5O2S2/c1-9(2)11-8-25-15(18-11)14-19-20-16(24)21(14)17-7-10-4-5-12(22)13(6-10)23-3/h4-9,22H,1-3H3,(H,20,24)/b17-7+
InChIKeyAPJJWSCNUDCLSE-REZTVBANSA-N
XLogP3.78
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione (CID 135923322) is 4-[(E)-(4-hydroxy-3-methoxyphenyl)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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)n[nH]c2=S)ccc1O.
What is the InChIKey of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is APJJWSCNUDCLSE-REZTVBANSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-9(2)11-8-25-15(18-11)14-19-20-16(24)21(14)17-7-10-4-5-12(22)13(6-10)23-3/h4-9,22H,1-3H3,(H,20,24)/b17-7+.
What are the key properties of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 375.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135923322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).