3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C17H18N4OS2 — CID 8871954

IUPAC3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)cc(OCc2n[nH]c(=S)n2/N=C\c2ccc(C)s2)c1
InChIInChI=1S/C17H18N4OS2/c1-11-6-12(2)8-14(7-11)22-10-16-19-20-17(23)21(16)18-9-15-5-4-13(3)24-15/h4-9H,10H2,1-3H3,(H,20,23)/b18-9-
InChIKeyNNZXAUIRJCQYSM-NVMNQCDNSA-N
MW358.49 g/mol
LogP4.39
Rot. Bonds5

About 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 8871954) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID8871954
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)cc(OCc2n[nH]c(=S)n2/N=C\c2ccc(C)s2)c1
InChIInChI=1S/C17H18N4OS2/c1-11-6-12(2)8-14(7-11)22-10-16-19-20-17(23)21(16)18-9-15-5-4-13(3)24-15/h4-9H,10H2,1-3H3,(H,20,23)/b18-9-
InChIKeyNNZXAUIRJCQYSM-NVMNQCDNSA-N
XLogP4.39
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.39
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-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872080
3-[(4-chlorophenoxy)methyl]-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350340
3-(3-methylphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421066
3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425160
4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5390486
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863706
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756
3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465393
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 8871954) is 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(C)cc(OCc2n[nH]c(=S)n2/N=C\c2ccc(C)s2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NNZXAUIRJCQYSM-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-11-6-12(2)8-14(7-11)22-10-16-19-20-17(23)21(16)18-9-15-5-4-13(3)24-15/h4-9H,10H2,1-3H3,(H,20,23)/b18-9-.
What are the key properties of 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 358.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenoxy)methyl]-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8871954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).