ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate

C17H16N4O2 — CID 72701761

IUPACethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)c2nnn(-c3ccc(C#N)cc3)c2CC1
InChIInChI=1S/C17H16N4O2/c1-3-23-17(22)14-8-9-15-16(11(14)2)19-20-21(15)13-6-4-12(10-18)5-7-13/h4-7H,3,8-9H2,1-2H3
InChIKeyCLCXVDKJOOTEJU-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.42
Rot. Bonds3

About ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate

ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate (PubChem CID 72701761) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate
PubChem CID72701761
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Nameethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)c2nnn(-c3ccc(C#N)cc3)c2CC1
InChIInChI=1S/C17H16N4O2/c1-3-23-17(22)14-8-9-15-16(11(14)2)19-20-21(15)13-6-4-12(10-18)5-7-13/h4-7H,3,8-9H2,1-2H3
InChIKeyCLCXVDKJOOTEJU-UHFFFAOYSA-N
XLogP2.42
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436225
tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436220
ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
CID 129139557
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 1-(4-cyanophenyl)-5-(difluoromethoxy)pyrazole-3-carboxylate
CID 139827630
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436223
ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate
CID 135065632
ethyl 4-(4-cyanopyrazol-1-yl)benzoate
CID 174605681
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
ethyl 4-acetyl-1-(4-ethoxyphenyl)-5-methylpyrazole-3-carboxylate
CID 1234267
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate?
The IUPAC name of ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate (CID 72701761) is ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate?
The canonical SMILES for ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate is CCOC(=O)C1=C(C)c2nnn(-c3ccc(C#N)cc3)c2CC1.
What is the InChIKey of ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate?
The InChIKey is CLCXVDKJOOTEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-3-23-17(22)14-8-9-15-16(11(14)2)19-20-21(15)13-6-4-12(10-18)5-7-13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate?
ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate is sourced from PubChem (CID 72701761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).