(3-benzyl-5-phenyltriazol-4-yl)methyl acetate

C18H17N3O2 — CID 138980861

IUPAC(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
SMILESCC(=O)OCc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-14(22)23-13-17-18(16-10-6-3-7-11-16)19-20-21(17)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3
InChIKeyITDDCUADBOUDKL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.06
Rot. Bonds5

About (3-benzyl-5-phenyltriazol-4-yl)methyl acetate

(3-benzyl-5-phenyltriazol-4-yl)methyl acetate (PubChem CID 138980861) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3-benzyl-5-phenyltriazol-4-yl)methyl acetate.

Molecular Properties

Compound Name(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
PubChem CID138980861
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
SMILESCC(=O)OCc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-14(22)23-13-17-18(16-10-6-3-7-11-16)19-20-21(17)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3
InChIKeyITDDCUADBOUDKL-UHFFFAOYSA-N
XLogP3.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-5-phenyltriazol-4-yl)methyl acetate?
The IUPAC name of (3-benzyl-5-phenyltriazol-4-yl)methyl acetate (CID 138980861) is (3-benzyl-5-phenyltriazol-4-yl)methyl acetate.
What is the SMILES notation for (3-benzyl-5-phenyltriazol-4-yl)methyl acetate?
The canonical SMILES for (3-benzyl-5-phenyltriazol-4-yl)methyl acetate is CC(=O)OCc1c(-c2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of (3-benzyl-5-phenyltriazol-4-yl)methyl acetate?
The InChIKey is ITDDCUADBOUDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-14(22)23-13-17-18(16-10-6-3-7-11-16)19-20-21(17)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3.
What are the key properties of (3-benzyl-5-phenyltriazol-4-yl)methyl acetate?
(3-benzyl-5-phenyltriazol-4-yl)methyl acetate has a molecular weight of 307.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-5-phenyltriazol-4-yl)methyl acetate is sourced from PubChem (CID 138980861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).