(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate

C20H15N5O2 — CID 55640628

IUPAC(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate
SMILESN#Cc1c(COC(=O)c2cn(Cc3ccccc3)nn2)cn2ccccc12
InChIInChI=1S/C20H15N5O2/c21-10-17-16(12-24-9-5-4-8-19(17)24)14-27-20(26)18-13-25(23-22-18)11-15-6-2-1-3-7-15/h1-9,12-13H,11,14H2
InChIKeyBEXRAZDBRXRBQP-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.81
Rot. Bonds5

About (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate

(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate (PubChem CID 55640628) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate
PubChem CID55640628
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate
SMILESN#Cc1c(COC(=O)c2cn(Cc3ccccc3)nn2)cn2ccccc12
InChIInChI=1S/C20H15N5O2/c21-10-17-16(12-24-9-5-4-8-19(17)24)14-27-20(26)18-13-25(23-22-18)11-15-6-2-1-3-7-15/h1-9,12-13H,11,14H2
InChIKeyBEXRAZDBRXRBQP-UHFFFAOYSA-N
XLogP2.81
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[[5-fluoro-1-methyl-3-[(E)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]indol-2-yl]methoxymethyl]triazol-1-yl]methyl]benzonitrile
CID 122180754
3-(3-Fluoro-phenyl)-7-[4-(1-hydroxy-1-trifluoromethyl-propyl)-[1,2,3]triazol-1-ylmethyl]-indolizine-2-carboxylic acid ethyl ester
CID 51039685
1-(4-Fluoro-phenyl)-6-[4-(1-hydroxy-1-trifluoromethyl-propyl)-[1,2,3]triazol-1-ylmethyl]-indolizine-2-carboxylic acid ethyl ester
CID 51041607
3-(4-Fluoro-phenyl)-7-[4-(1-hydroxy-1-trifluoromethyl-propyl)-[1,2,3]triazol-1-ylmethyl]-indolizine-2-carboxylic acid ethyl ester
CID 51042501
Ethyl 3-(4-fluorophenyl)-7-[[4-(2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
CID 71173938
(1-Cyanoindolizin-2-yl)methyl 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 18149151
(1-cyanoindolizin-2-yl)methyl (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 18206030
2-(4-Fluorophenyl)ethyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 71988016
(4-Fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 71988279
(4-Fluorophenyl)methyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 71988280
(3-Fluorophenyl)methyl 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 71988283
(2-Fluorophenyl)methyl 1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 71988291

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate (CID 55640628) is (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate is N#Cc1c(COC(=O)c2cn(Cc3ccccc3)nn2)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate?
The InChIKey is BEXRAZDBRXRBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2/c21-10-17-16(12-24-9-5-4-8-19(17)24)14-27-20(26)18-13-25(23-22-18)11-15-6-2-1-3-7-15/h1-9,12-13H,11,14H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate?
(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55640628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).