4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C13H11N5S2 — CID 6858309

IUPAC4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)s1
InChIInChI=1S/C13H11N5S2/c1-9-2-3-11(20-9)8-15-18-12(16-17-13(18)19)10-4-6-14-7-5-10/h2-8H,1H3,(H,17,19)/b15-8+
InChIKeyLDKUMEMJKJMGBA-OVCLIPMQSA-N
MW301.40 g/mol
LogP3.25
Rot. Bonds3

About 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6858309) has the molecular formula C13H11N5S2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6858309
Molecular FormulaC13H11N5S2
Molecular Weight301.40 g/mol
Exact Mass301.05
IUPAC Name4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)s1
InChIInChI=1S/C13H11N5S2/c1-9-2-3-11(20-9)8-15-18-12(16-17-13(18)19)10-4-6-14-7-5-10/h2-8H,1H3,(H,17,19)/b15-8+
InChIKeyLDKUMEMJKJMGBA-OVCLIPMQSA-N
XLogP3.25
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.25
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'}

Analyze 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 738547
N-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine
CID 649971
4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6884927
5-Methyl-2-thiophenecarbaldehyde 2-pyridinylhydrazone
CID 9556279
N-[(E)-1-thiophen-2-ylethylideneamino]pyridin-2-amine
CID 9609624
4-[(E)-benzylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858318
4-(((3-ME-2-Thienyl)methylene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6858356
5-(4-methylphenyl)-4-[(4-pyridinylmethylene)amino]-4H-1,2,4-triazole-3-thiol
CID 5351007
4-{[(3-methyl-2-thienyl)methylene]amino}-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6858301
4-[(5-methyl-2-thienyl)methyleneamino]-3-(3-pyridyl)-1H-1,2,4-triazole-5-thione
CID 6858322
4-{[(3-methyl-2-thienyl)methylene]amino}-5-(3-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6858881
4-[(2-methyl-3-phenyl-2-propen-1-ylidene)amino]-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6860017

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6858309) is 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)s1.
What is the InChIKey of 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LDKUMEMJKJMGBA-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H11N5S2/c1-9-2-3-11(20-9)8-15-18-12(16-17-13(18)19)10-4-6-14-7-5-10/h2-8H,1H3,(H,17,19)/b15-8+.
What are the key properties of 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 301.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-methylthiophen-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).