methyl 4-(1-benzyltriazol-4-yl)benzoate

C17H15N3O2 — CID 134941980

IUPACmethyl 4-(1-benzyltriazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-22-17(21)15-9-7-14(8-10-15)16-12-20(19-18-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeyUZPGHWHSLYAIPZ-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.78
Rot. Bonds4

About methyl 4-(1-benzyltriazol-4-yl)benzoate

methyl 4-(1-benzyltriazol-4-yl)benzoate (PubChem CID 134941980) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 4-(1-benzyltriazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-benzyltriazol-4-yl)benzoate
PubChem CID134941980
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namemethyl 4-(1-benzyltriazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O2/c1-22-17(21)15-9-7-14(8-10-15)16-12-20(19-18-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeyUZPGHWHSLYAIPZ-UHFFFAOYSA-N
XLogP2.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-phenyl-1H-1,2,3-triazol-4-yl)methyl 4-methylbenzenecarboxylate
CID 1478608
9-[1-[(4-Benzoylphenyl)methyl]triazol-4-yl]nonanoic acid
CID 24789333
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793586
4-(4-Pentylphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793725
isopropyl 4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484871
[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902710
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-7-methyl-2-[2-(4-phenyltriazol-1-yl)ethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145972482
Methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
Methyl 4-[1-[4-oxo-4-(4-phenylanilino)butyl]triazol-4-yl]benzoate
CID 168278424
methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoate
CID 2823339
2-(Difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
2-(Difluoromethyl)-5-[4-[[4-(3-fluorophenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722537

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzyltriazol-4-yl)benzoate?
The IUPAC name of methyl 4-(1-benzyltriazol-4-yl)benzoate (CID 134941980) is methyl 4-(1-benzyltriazol-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1-benzyltriazol-4-yl)benzoate?
The canonical SMILES for methyl 4-(1-benzyltriazol-4-yl)benzoate is COC(=O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of methyl 4-(1-benzyltriazol-4-yl)benzoate?
The InChIKey is UZPGHWHSLYAIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-22-17(21)15-9-7-14(8-10-15)16-12-20(19-18-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3.
What are the key properties of methyl 4-(1-benzyltriazol-4-yl)benzoate?
methyl 4-(1-benzyltriazol-4-yl)benzoate has a molecular weight of 293.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzyltriazol-4-yl)benzoate is sourced from PubChem (CID 134941980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).