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

C21H23N3O — CID 71521621

IUPAC3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(CC3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H23N3O/c1-3-11-18(12-4-1)24-20(15-17-9-7-8-10-17)22-23-21(24)16-25-19-13-5-2-6-14-19/h1-6,11-14,17H,7-10,15-16H2
InChIKeyYXDWQVFHROLZHH-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.58
Rot. Bonds6

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

3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 71521621) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID71521621
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(CC3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H23N3O/c1-3-11-18(12-4-1)24-20(15-17-9-7-8-10-17)22-23-21(24)16-25-19-13-5-2-6-14-19/h1-6,11-14,17H,7-10,15-16H2
InChIKeyYXDWQVFHROLZHH-UHFFFAOYSA-N
XLogP4.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 71521621) is 3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is c1ccc(OCc2nnc(CC3CCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is YXDWQVFHROLZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-11-18(12-4-1)24-20(15-17-9-7-8-10-17)22-23-21(24)16-25-19-13-5-2-6-14-19/h1-6,11-14,17H,7-10,15-16H2.
What are the key properties of 3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 333.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71521621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).