(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate

C19H15N3O2 — CID 135031356

IUPAC(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H15N3O2/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/h1-10,14H,13,15H2
InChIKeySLXRCQXCEZCQNI-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.42
Rot. Bonds4

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

(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate (PubChem CID 135031356) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
PubChem CID135031356
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H15N3O2/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/h1-10,14H,13,15H2
InChIKeySLXRCQXCEZCQNI-UHFFFAOYSA-N
XLogP2.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
[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-(phenylmethoxymethyl)prop-2-enyl 3-phenylprop-2-ynoate
CID 42624934
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
1-benzyl-4-(2-phenylethynyl)triazole
CID 71424297
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
1,4-dibenzyltriazole
CID 56663361
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate
CID 70688213
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792

Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate?
The IUPAC name of (1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate (CID 135031356) is (1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate.
What is the SMILES notation for (1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate?
The canonical SMILES for (1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate is O=C(C#Cc1ccccc1)OCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of (1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate?
The InChIKey is SLXRCQXCEZCQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/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/h1-10,14H,13,15H2.
What are the key properties of (1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate?
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate has a molecular weight of 317.35 g/mol, XLogP of 2.42, 4 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 3-phenylprop-2-ynoate is sourced from PubChem (CID 135031356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).