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

C14H12N4OS2 — CID 3379492

IUPAC4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C14H12N4OS2/c1-19-11-5-2-4-10(8-11)9-15-18-13(16-17-14(18)20)12-6-3-7-21-12/h2-9H,1H3,(H,17,20)
InChIKeyJLIGEMBNADNKAK-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.56
Rot. Bonds4

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

4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 3379492) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID3379492
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC Name4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C14H12N4OS2/c1-19-11-5-2-4-10(8-11)9-15-18-13(16-17-14(18)20)12-6-3-7-21-12/h2-9H,1H3,(H,17,20)
InChIKeyJLIGEMBNADNKAK-UHFFFAOYSA-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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Related Compounds

4-{[(E)-(3-methylthiophen-2-yl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 6859895
4-{[(E)-(4-methoxyphenyl)methylidene]amino}-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol
CID 9581904
4-{[(E)-(3-methoxyphenyl)methylidene]amino}-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol
CID 9692113
2-({[3-sulfanyl-5-(2-thienyl)-4H-1,2,4-triazol-4-yl]imino}methyl)benzenol
CID 135478132
4-(Benzylideneamino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879607
5-[3-(benzyloxy)-2-thienyl]-4-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 1482495
4-methyl-5-{3-[(4-methylbenzyl)oxy]-2-thienyl}-4H-1,2,4-triazole-3-thiol
CID 1482496
5-(2-Methoxy-PH)-4-(((3-ME-2-thienyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859340
5-(3-Meo-phenyl)-4-(((3-ME-2-thienyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859376
4-(((5-BR-2-Thienyl)methylene)amino)-5-(3-ethoxy-PH)-4H-1,2,4-triazole-3-thiol
CID 6879365
5-(3-Ethoxy-PH)-4-(((3-ME-2-thienyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6879919
5-(2-Methoxyphenyl)-4-((2-thienylmethylene)amino)-4H-1,2,4-triazole-3-thiol
CID 9557836

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 3379492) is 4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is COc1cccc(C=Nn2c(-c3cccs3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is JLIGEMBNADNKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS2/c1-19-11-5-2-4-10(8-11)9-15-18-13(16-17-14(18)20)12-6-3-7-21-12/h2-9H,1H3,(H,17,20).
What are the key properties of 4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-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 4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3379492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).