3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C14H12N4OS2 — CID 6879194

IUPAC3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccs2)c1
InChIInChI=1S/C14H12N4OS2/c1-19-11-5-2-4-10(8-11)13-16-17-14(20)18(13)15-9-12-6-3-7-21-12/h2-9H,1H3,(H,17,20)/b15-9+
InChIKeyPYAXUTSQMUAQFR-OQLLNIDSSA-N
MW316.41 g/mol
LogP3.56
Rot. Bonds4

About 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6879194) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6879194
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC Name3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccs2)c1
InChIInChI=1S/C14H12N4OS2/c1-19-11-5-2-4-10(8-11)13-16-17-14(20)18(13)15-9-12-6-3-7-21-12/h2-9H,1H3,(H,17,20)/b15-9+
InChIKeyPYAXUTSQMUAQFR-OQLLNIDSSA-N
XLogP3.56
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 6879194) is 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccs2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PYAXUTSQMUAQFR-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N4OS2/c1-19-11-5-2-4-10(8-11)13-16-17-14(20)18(13)15-9-12-6-3-7-21-12/h2-9H,1H3,(H,17,20)/b15-9+.
What are the key properties of 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 316.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).