cyanomethyl 1-ethylbenzotriazole-5-carboxylate

C11H10N4O2 — CID 7806064

IUPACcyanomethyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC#N)ccc21
InChIInChI=1S/C11H10N4O2/c1-2-15-10-4-3-8(7-9(10)13-14-15)11(16)17-6-5-12/h3-4,7H,2,6H2,1H3
InChIKeyWRVKACJERYCJKG-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.13
Rot. Bonds3

About cyanomethyl 1-ethylbenzotriazole-5-carboxylate

cyanomethyl 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806064) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is cyanomethyl 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806064
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Namecyanomethyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC#N)ccc21
InChIInChI=1S/C11H10N4O2/c1-2-15-10-4-3-8(7-9(10)13-14-15)11(16)17-6-5-12/h3-4,7H,2,6H2,1H3
InChIKeyWRVKACJERYCJKG-UHFFFAOYSA-N
XLogP1.13
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7806069
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
2-(4-methoxyphenoxy)ethyl 1-ethylbenzotriazole-5-carboxylate
CID 7805787
(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
CID 18082407
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 8934627
(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 27723786
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805959
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083147
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806151
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of cyanomethyl 1-ethylbenzotriazole-5-carboxylate (CID 7806064) is cyanomethyl 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for cyanomethyl 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for cyanomethyl 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC#N)ccc21.
What is the InChIKey of cyanomethyl 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is WRVKACJERYCJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-2-15-10-4-3-8(7-9(10)13-14-15)11(16)17-6-5-12/h3-4,7H,2,6H2,1H3.
What are the key properties of cyanomethyl 1-ethylbenzotriazole-5-carboxylate?
cyanomethyl 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 230.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).