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

C16H17N5OS2 — CID 46202844

IUPAC4-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3nc(C(C)C)cs3)n[nH]c2=S)cc1
InChIInChI=1S/C16H17N5OS2/c1-10(2)13-9-24-15(18-13)14-19-20-16(23)21(14)17-8-11-4-6-12(22-3)7-5-11/h4-10H,1-3H3,(H,20,23)/b17-8+
InChIKeyBDTUBBHMAZOMEW-CAOOACKPSA-N
MW359.48 g/mol
LogP4.08
Rot. Bonds5

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

4-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 46202844) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 4-[(E)-(4-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-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID46202844
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name4-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(-c3nc(C(C)C)cs3)n[nH]c2=S)cc1
InChIInChI=1S/C16H17N5OS2/c1-10(2)13-9-24-15(18-13)14-19-20-16(23)21(14)17-8-11-4-6-12(22-3)7-5-11/h4-10H,1-3H3,(H,20,23)/b17-8+
InChIKeyBDTUBBHMAZOMEW-CAOOACKPSA-N
XLogP4.08
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-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-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione (CID 46202844) is 4-[(E)-(4-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-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-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(-c3nc(C(C)C)cs3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BDTUBBHMAZOMEW-CAOOACKPSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-10(2)13-9-24-15(18-13)14-19-20-16(23)21(14)17-8-11-4-6-12(22-3)7-5-11/h4-10H,1-3H3,(H,20,23)/b17-8+.
What are the key properties of 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 359.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46202844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).