ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate

C17H20N4O3 — CID 23625755

IUPACethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
SMILESCCCCn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3C)c21
InChIInChI=1S/C17H20N4O3/c1-4-6-9-21-10-12(17(23)24-5-2)16(22)11-7-8-13-14(15(11)21)18-19-20(13)3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyVEUUOZXXRLPNPS-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.26
Rot. Bonds5

About ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate

ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate (PubChem CID 23625755) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
PubChem CID23625755
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nameethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
SMILESCCCCn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3C)c21
InChIInChI=1S/C17H20N4O3/c1-4-6-9-21-10-12(17(23)24-5-2)16(22)11-7-8-13-14(15(11)21)18-19-20(13)3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyVEUUOZXXRLPNPS-UHFFFAOYSA-N
XLogP2.26
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
The IUPAC name of ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate (CID 23625755) is ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
The canonical SMILES for ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate is CCCCn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3C)c21.
What is the InChIKey of ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
The InChIKey is VEUUOZXXRLPNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-6-9-21-10-12(17(23)24-5-2)16(22)11-7-8-13-14(15(11)21)18-19-20(13)3/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate?
ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-butyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate is sourced from PubChem (CID 23625755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).