1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole

C11H10N4OS — CID 86649897

IUPAC1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole
SMILESCOc1cc(N=C=S)ccc1-n1cnc(C)n1
InChIInChI=1S/C11H10N4OS/c1-8-12-6-15(14-8)10-4-3-9(13-7-17)5-11(10)16-2/h3-6H,1-2H3
InChIKeyJSIOZNSWIIVYNI-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.32
Rot. Bonds3

About 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole

1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole (PubChem CID 86649897) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole
PubChem CID86649897
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole
SMILESCOc1cc(N=C=S)ccc1-n1cnc(C)n1
InChIInChI=1S/C11H10N4OS/c1-8-12-6-15(14-8)10-4-3-9(13-7-17)5-11(10)16-2/h3-6H,1-2H3
InChIKeyJSIOZNSWIIVYNI-UHFFFAOYSA-N
XLogP2.32
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
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 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole (CID 86649897) is 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole is COc1cc(N=C=S)ccc1-n1cnc(C)n1.
What is the InChIKey of 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole?
The InChIKey is JSIOZNSWIIVYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-8-12-6-15(14-8)10-4-3-9(13-7-17)5-11(10)16-2/h3-6H,1-2H3.
What are the key properties of 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole?
1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole has a molecular weight of 246.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanato-2-methoxyphenyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 86649897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).