(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate

C19H17N3O2 — CID 102443145

IUPAC(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H17N3O2/c23-19(12-11-16-7-3-1-4-8-16)24-15-18-14-22(21-20-18)13-17-9-5-2-6-10-17/h1-12,14H,13,15H2/b12-11+
InChIKeyCQERHGMJGKSYGA-VAWYXSNFSA-N
MW319.36 g/mol
LogP3.08
Rot. Bonds6

About (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate

(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate (PubChem CID 102443145) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
PubChem CID102443145
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H17N3O2/c23-19(12-11-16-7-3-1-4-8-16)24-15-18-14-22(21-20-18)13-17-9-5-2-6-10-17/h1-12,14H,13,15H2/b12-11+
InChIKeyCQERHGMJGKSYGA-VAWYXSNFSA-N
XLogP3.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(4-iodophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
CID 155517013
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
CID 155546521
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
CID 53230451
(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 102497056
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate
CID 131878214
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779

Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate (CID 102443145) is (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate?
The InChIKey is CQERHGMJGKSYGA-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-19(12-11-16-7-3-1-4-8-16)24-15-18-14-22(21-20-18)13-17-9-5-2-6-10-17/h1-12,14H,13,15H2/b12-11+.
What are the key properties of (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate?
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 102443145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).