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

C21H23N3OS — CID 71521239

IUPAC3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIInChI=1S/C21H23N3OS/c1-16-8-7-9-17(14-16)24-20(15-25-18-10-3-2-4-11-18)22-23-21(24)26-19-12-5-6-13-19/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3
InChIKeyBYEPTVBUCJVGCV-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.19
Rot. Bonds6

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

3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 71521239) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
PubChem CID71521239
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
SMILESCc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIInChI=1S/C21H23N3OS/c1-16-8-7-9-17(14-16)24-20(15-25-18-10-3-2-4-11-18)22-23-21(24)26-19-12-5-6-13-19/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3
InChIKeyBYEPTVBUCJVGCV-UHFFFAOYSA-N
XLogP5.19
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole (CID 71521239) is 3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole is Cc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1.
What is the InChIKey of 3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is BYEPTVBUCJVGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-16-8-7-9-17(14-16)24-20(15-25-18-10-3-2-4-11-18)22-23-21(24)26-19-12-5-6-13-19/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3.
What are the key properties of 3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 365.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfanyl-4-(3-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 71521239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).