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

C15H14N4OS2 — CID 6859895

IUPAC4-[(E)-(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-CXUHLZMHSA-N
MW330.44 g/mol
LogP3.77
Rot. Bonds5

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

4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6859895) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6859895
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name4-[(E)-(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-CXUHLZMHSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 6859895) is 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(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-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TXEZHJDNVOQQDW-CXUHLZMHSA-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-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(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-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).