ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

C17H16N6O2 — CID 137353855

IUPACethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)[nH]c1cc(-c3c(C)nnn3C)cnc12
InChIInChI=1S/C17H16N6O2/c1-4-25-17(24)11-6-13-15(19-8-11)14-12(20-13)5-10(7-18-14)16-9(2)21-22-23(16)3/h5-8,20H,4H2,1-3H3
InChIKeyLPLGNWMLPWJMMI-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.39
Rot. Bonds3

About ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 137353855) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
PubChem CID137353855
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Nameethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)[nH]c1cc(-c3c(C)nnn3C)cnc12
InChIInChI=1S/C17H16N6O2/c1-4-25-17(24)11-6-13-15(19-8-11)14-12(20-13)5-10(7-18-14)16-9(2)21-22-23(16)3/h5-8,20H,4H2,1-3H3
InChIKeyLPLGNWMLPWJMMI-UHFFFAOYSA-N
XLogP2.39
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate with MolForge

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Related Compounds

methyl 7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5H-pyrido[3,2-b]indole-3-carboxylate
CID 122688400
1H-indole-7-carboxylic acid;methyl 3-(3,5-dimethyltriazol-4-yl)-5H-pyrido[3,2-b]indole-7-carboxylate
CID 161109701
7-(3,5-dimethyltriazol-4-yl)-6-fluoro-5H-pyrido[3,2-b]indole-3-carboxylic acid
CID 122688372
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 5,6,7-trimethyl-8-phosphanylquinoline-3-carboxylate
CID 129276355
diethyl 5H-pyrimido[5,4-b]indole-2,8-dicarboxylate
CID 54006151
ethyl 5-(aminomethyl)-6-methylpyridine-3-carboxylate
CID 118366162
ethyl 8-ethoxyquinoline-3-carboxylate
CID 122362443
ethyl 8-fluoroquinoline-3-carboxylate
CID 15525332
ethyl 5-hydroxyquinoline-3-carboxylate
CID 135618214
[2-(diethylamino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46519914
ethyl 5-fluoro-6-pyridin-3-ylpyridine-3-carboxylate
CID 46317855

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The IUPAC name of ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 137353855) is ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The canonical SMILES for ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is CCOC(=O)c1cnc2c(c1)[nH]c1cc(-c3c(C)nnn3C)cnc12.
What is the InChIKey of ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The InChIKey is LPLGNWMLPWJMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-4-25-17(24)11-6-13-15(19-8-11)14-12(20-13)5-10(7-18-14)16-9(2)21-22-23(16)3/h5-8,20H,4H2,1-3H3.
What are the key properties of ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate has a molecular weight of 336.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(3,5-dimethyltriazol-4-yl)-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 137353855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).