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

C20H21N3OS — CID 71520820

IUPAC3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(SC3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3OS/c1-3-9-16(10-4-1)23-19(15-24-17-11-5-2-6-12-17)21-22-20(23)25-18-13-7-8-14-18/h1-6,9-12,18H,7-8,13-15H2
InChIKeySKJNWGXREZVHKZ-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.88
Rot. Bonds6

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

3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 71520820) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID71520820
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(SC3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3OS/c1-3-9-16(10-4-1)23-19(15-24-17-11-5-2-6-12-17)21-22-20(23)25-18-13-7-8-14-18/h1-6,9-12,18H,7-8,13-15H2
InChIKeySKJNWGXREZVHKZ-UHFFFAOYSA-N
XLogP4.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 71520820) is 3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is c1ccc(OCc2nnc(SC3CCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is SKJNWGXREZVHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-3-9-16(10-4-1)23-19(15-24-17-11-5-2-6-12-17)21-22-20(23)25-18-13-7-8-14-18/h1-6,9-12,18H,7-8,13-15H2.
What are the key properties of 3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 351.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71520820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).