3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

C19H19N3OS — CID 71520819

IUPAC3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(SC3CCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H19N3OS/c1-3-8-15(9-4-1)22-18(14-23-16-10-5-2-6-11-16)20-21-19(22)24-17-12-7-13-17/h1-6,8-11,17H,7,12-14H2
InChIKeyXIFGJTSEVUPRCB-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.49
Rot. Bonds6

About 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 71520819) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID71520819
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(SC3CCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H19N3OS/c1-3-8-15(9-4-1)22-18(14-23-16-10-5-2-6-11-16)20-21-19(22)24-17-12-7-13-17/h1-6,8-11,17H,7,12-14H2
InChIKeyXIFGJTSEVUPRCB-UHFFFAOYSA-N
XLogP4.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 71520819) is 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is c1ccc(OCc2nnc(SC3CCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is XIFGJTSEVUPRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-3-8-15(9-4-1)22-18(14-23-16-10-5-2-6-11-16)20-21-19(22)24-17-12-7-13-17/h1-6,8-11,17H,7,12-14H2.
What are the key properties of 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 337.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71520819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).