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

C22H25N3O — CID 71521622

IUPAC3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(CC3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H25N3O/c1-4-10-18(11-5-1)16-21-23-24-22(17-26-20-14-8-3-9-15-20)25(21)19-12-6-2-7-13-19/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2
InChIKeyDEQSWHGJFVNWLZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.97
Rot. Bonds6

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

3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 71521622) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID71521622
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(CC3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H25N3O/c1-4-10-18(11-5-1)16-21-23-24-22(17-26-20-14-8-3-9-15-20)25(21)19-12-6-2-7-13-19/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2
InChIKeyDEQSWHGJFVNWLZ-UHFFFAOYSA-N
XLogP4.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 71521622) is 3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is c1ccc(OCc2nnc(CC3CCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is DEQSWHGJFVNWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-4-10-18(11-5-1)16-21-23-24-22(17-26-20-14-8-3-9-15-20)25(21)19-12-6-2-7-13-19/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2.
What are the key properties of 3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 347.46 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71521622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).