cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate

C22H23N3O2 — CID 1206498

IUPACcyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
SMILESO=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)OC1CCCCC1
InChIInChI=1S/C22H23N3O2/c26-20(27-19-14-8-3-9-15-19)16-25-22(18-12-6-2-7-13-18)23-21(24-25)17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2
InChIKeyCLXVGKKSRFLGTG-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.49
Rot. Bonds5

About cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate

cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate (PubChem CID 1206498) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
PubChem CID1206498
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Namecyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
SMILESO=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)OC1CCCCC1
InChIInChI=1S/C22H23N3O2/c26-20(27-19-14-8-3-9-15-19)16-25-22(18-12-6-2-7-13-18)23-21(24-25)17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2
InChIKeyCLXVGKKSRFLGTG-UHFFFAOYSA-N
XLogP4.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate (CID 1206498) is cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate is O=C(Cn1nc(-c2ccccc2)nc1-c1ccccc1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
The InChIKey is CLXVGKKSRFLGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-20(27-19-14-8-3-9-15-19)16-25-22(18-12-6-2-7-13-18)23-21(24-25)17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2.
What are the key properties of cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate has a molecular weight of 361.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 1206498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).