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

C15H14N4O2S — CID 951047

IUPAC3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(C)o1
InChIInChI=1S/C15H14N4O2S/c1-10-7-8-11(21-10)9-16-19-14(17-18-15(19)22)12-5-3-4-6-13(12)20-2/h3-9H,1-2H3,(H,18,22)
InChIKeyUHNWQBMHSJIZFO-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.40
Rot. Bonds4

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

3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 951047) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID951047
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(C)o1
InChIInChI=1S/C15H14N4O2S/c1-10-7-8-11(21-10)9-16-19-14(17-18-15(19)22)12-5-3-4-6-13(12)20-2/h3-9H,1-2H3,(H,18,22)
InChIKeyUHNWQBMHSJIZFO-UHFFFAOYSA-N
XLogP3.40
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(2-methoxyphenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859357
3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950966
3-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231
3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879778
3-(2-methoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425219
4-[(5-methylfuran-2-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 668487
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
3-(2,4-dimethoxyphenyl)-4-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184111
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136785514
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135605818
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
3-(2,4-dimethoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9184318

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 951047) is 3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(C)o1.
What is the InChIKey of 3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UHNWQBMHSJIZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-10-7-8-11(21-10)9-16-19-14(17-18-15(19)22)12-5-3-4-6-13(12)20-2/h3-9H,1-2H3,(H,18,22).
What are the key properties of 3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 314.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 951047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).