cyanomethyl 1-benzyltriazole-4-carboxylate

C12H10N4O2 — CID 31027649

IUPACcyanomethyl 1-benzyltriazole-4-carboxylate
SMILESN#CCOC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H10N4O2/c13-6-7-18-12(17)11-9-16(15-14-11)8-10-4-2-1-3-5-10/h1-5,9H,7-8H2
InChIKeyYHGPMJNFWOQOQJ-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.01
Rot. Bonds4

About cyanomethyl 1-benzyltriazole-4-carboxylate

cyanomethyl 1-benzyltriazole-4-carboxylate (PubChem CID 31027649) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is cyanomethyl 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1-benzyltriazole-4-carboxylate
PubChem CID31027649
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Namecyanomethyl 1-benzyltriazole-4-carboxylate
SMILESN#CCOC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C12H10N4O2/c13-6-7-18-12(17)11-9-16(15-14-11)8-10-4-2-1-3-5-10/h1-5,9H,7-8H2
InChIKeyYHGPMJNFWOQOQJ-UHFFFAOYSA-N
XLogP1.01
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide
CID 31867870
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
(1-cyanoindolizin-2-yl)methyl 1-benzyltriazole-4-carboxylate
CID 55640628
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide
CID 134046112
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
[2-(4-ethylanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640770
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516705
(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640843

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1-benzyltriazole-4-carboxylate?
The IUPAC name of cyanomethyl 1-benzyltriazole-4-carboxylate (CID 31027649) is cyanomethyl 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 1-benzyltriazole-4-carboxylate?
The canonical SMILES for cyanomethyl 1-benzyltriazole-4-carboxylate is N#CCOC(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of cyanomethyl 1-benzyltriazole-4-carboxylate?
The InChIKey is YHGPMJNFWOQOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-6-7-18-12(17)11-9-16(15-14-11)8-10-4-2-1-3-5-10/h1-5,9H,7-8H2.
What are the key properties of cyanomethyl 1-benzyltriazole-4-carboxylate?
cyanomethyl 1-benzyltriazole-4-carboxylate has a molecular weight of 242.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 31027649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).