4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole

C11H10F3N3S — CID 68518432

IUPAC4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole
SMILESCSCc1cn(Cc2c(F)ccc(F)c2F)nn1
InChIInChI=1S/C11H10F3N3S/c1-18-6-7-4-17(16-15-7)5-8-9(12)2-3-10(13)11(8)14/h2-4H,5-6H2,1H3
InChIKeyMQMXEGOJGTWNGW-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.61
Rot. Bonds4

About 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole

4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole (PubChem CID 68518432) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole
PubChem CID68518432
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole
SMILESCSCc1cn(Cc2c(F)ccc(F)c2F)nn1
InChIInChI=1S/C11H10F3N3S/c1-18-6-7-4-17(16-15-7)5-8-9(12)2-3-10(13)11(8)14/h2-4H,5-6H2,1H3
InChIKeyMQMXEGOJGTWNGW-UHFFFAOYSA-N
XLogP2.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole?
The IUPAC name of 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole (CID 68518432) is 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole?
The canonical SMILES for 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole is CSCc1cn(Cc2c(F)ccc(F)c2F)nn1.
What is the InChIKey of 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole?
The InChIKey is MQMXEGOJGTWNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-18-6-7-4-17(16-15-7)5-8-9(12)2-3-10(13)11(8)14/h2-4H,5-6H2,1H3.
What are the key properties of 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole?
4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole has a molecular weight of 273.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]triazole is sourced from PubChem (CID 68518432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).