3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C17H17N5OS — CID 8863713

IUPAC3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2/N=C\c2cccnc2)c(C)c1
InChIInChI=1S/C17H17N5OS/c1-12-5-6-15(13(2)8-12)23-11-16-20-21-17(24)22(16)19-10-14-4-3-7-18-9-14/h3-10H,11H2,1-2H3,(H,21,24)/b19-10-
InChIKeyZLYRVNOBPXSASQ-GRSHGNNSSA-N
MW339.42 g/mol
LogP3.41
Rot. Bonds5

About 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 8863713) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID8863713
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2/N=C\c2cccnc2)c(C)c1
InChIInChI=1S/C17H17N5OS/c1-12-5-6-15(13(2)8-12)23-11-16-20-21-17(24)22(16)19-10-14-4-3-7-18-9-14/h3-10H,11H2,1-2H3,(H,21,24)/b19-10-
InChIKeyZLYRVNOBPXSASQ-GRSHGNNSSA-N
XLogP3.41
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.41
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-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300437
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863706
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863772
3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776630
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776634
3-(4-ethoxyphenyl)-4-(pyridin-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950819
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767766
3-pyridin-3-yl-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425032
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923
3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519850
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 8863713) is 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(OCc2n[nH]c(=S)n2/N=C\c2cccnc2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZLYRVNOBPXSASQ-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12-5-6-15(13(2)8-12)23-11-16-20-21-17(24)22(16)19-10-14-4-3-7-18-9-14/h3-10H,11H2,1-2H3,(H,21,24)/b19-10-.
What are the key properties of 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 339.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8863713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).