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

C16H15N5O2S — CID 9300437

IUPAC3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(OCc2n[nH]c(=S)n2/N=C\c2cccnc2)c1
InChIInChI=1S/C16H15N5O2S/c1-22-13-5-2-6-14(8-13)23-11-15-19-20-16(24)21(15)18-10-12-4-3-7-17-9-12/h2-10H,11H2,1H3,(H,20,24)/b18-10-
InChIKeyYKXMFHXKSQIBNU-ZDLGFXPLSA-N
MW341.40 g/mol
LogP2.81
Rot. Bonds6

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

3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9300437) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9300437
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(OCc2n[nH]c(=S)n2/N=C\c2cccnc2)c1
InChIInChI=1S/C16H15N5O2S/c1-22-13-5-2-6-14(8-13)23-11-15-19-20-16(24)21(15)18-10-12-4-3-7-17-9-12/h2-10H,11H2,1H3,(H,20,24)/b18-10-
InChIKeyYKXMFHXKSQIBNU-ZDLGFXPLSA-N
XLogP2.81
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300666
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9023520
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863713
4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135800470
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300857
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756
4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300771
4-[(3-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 882906
3-(4-ethoxyphenyl)-4-(pyridin-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950819
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6859269
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8864793

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 9300437) is 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(OCc2n[nH]c(=S)n2/N=C\c2cccnc2)c1.
What is the InChIKey of 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YKXMFHXKSQIBNU-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-22-13-5-2-6-14(8-13)23-11-15-19-20-16(24)21(15)18-10-12-4-3-7-17-9-12/h2-10H,11H2,1H3,(H,20,24)/b18-10-.
What are the key properties of 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 341.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9300437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).