3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline

C20H22N4OS — CID 71521458

IUPAC3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline
SMILESNc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIInChI=1S/C20H22N4OS/c21-15-7-6-8-16(13-15)24-19(14-25-17-9-2-1-3-10-17)22-23-20(24)26-18-11-4-5-12-18/h1-3,6-10,13,18H,4-5,11-12,14,21H2
InChIKeyZFCZOPCVOPBZNW-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.46
Rot. Bonds6

About 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline

3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline (PubChem CID 71521458) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline.

Molecular Properties

Compound Name3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline
PubChem CID71521458
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline
SMILESNc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1
InChIInChI=1S/C20H22N4OS/c21-15-7-6-8-16(13-15)24-19(14-25-17-9-2-1-3-10-17)22-23-20(24)26-18-11-4-5-12-18/h1-3,6-10,13,18H,4-5,11-12,14,21H2
InChIKeyZFCZOPCVOPBZNW-UHFFFAOYSA-N
XLogP4.46
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline?
The IUPAC name of 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline (CID 71521458) is 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline.
What is the SMILES notation for 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline?
The canonical SMILES for 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline is Nc1cccc(-n2c(COc3ccccc3)nnc2SC2CCCC2)c1.
What is the InChIKey of 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline?
The InChIKey is ZFCZOPCVOPBZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c21-15-7-6-8-16(13-15)24-19(14-25-17-9-2-1-3-10-17)22-23-20(24)26-18-11-4-5-12-18/h1-3,6-10,13,18H,4-5,11-12,14,21H2.
What are the key properties of 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline?
3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline has a molecular weight of 366.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]aniline is sourced from PubChem (CID 71521458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).