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

C15H14N4OS2 — CID 5390486

IUPAC4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1/C=N\n1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H14N4OS2/c1-11-7-8-22-13(11)9-16-19-14(17-18-15(19)21)10-20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,21)/b16-9-
InChIKeyTXEZHJDNVOQQDW-SXGWCWSVSA-N
MW330.44 g/mol
LogP3.77
Rot. Bonds5

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

4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5390486) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID5390486
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1/C=N\n1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H14N4OS2/c1-11-7-8-22-13(11)9-16-19-14(17-18-15(19)21)10-20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,21)/b16-9-
InChIKeyTXEZHJDNVOQQDW-SXGWCWSVSA-N
XLogP3.77
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.77
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-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521089
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-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6861247
3-(2-fluorophenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859238
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135650998
3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465393

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 5390486) is 4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is Cc1ccsc1/C=N\n1c(COc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TXEZHJDNVOQQDW-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H14N4OS2/c1-11-7-8-22-13(11)9-16-19-14(17-18-15(19)21)10-20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,21)/b16-9-.
What are the key properties of 4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 330.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5390486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).