1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

C16H20N4O2 — CID 154740793

IUPAC1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCCc1nnc(CN2CCCc3c(C(=O)O)cccc32)n1C
InChIInChI=1S/C16H20N4O2/c1-3-14-17-18-15(19(14)2)10-20-9-5-7-11-12(16(21)22)6-4-8-13(11)20/h4,6,8H,3,5,7,9-10H2,1-2H3,(H,21,22)
InChIKeyLHQRRTHJIDESNH-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.03
Rot. Bonds4

About 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 154740793) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID154740793
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCCc1nnc(CN2CCCc3c(C(=O)O)cccc32)n1C
InChIInChI=1S/C16H20N4O2/c1-3-14-17-18-15(19(14)2)10-20-9-5-7-11-12(16(21)22)6-4-8-13(11)20/h4,6,8H,3,5,7,9-10H2,1-2H3,(H,21,22)
InChIKeyLHQRRTHJIDESNH-UHFFFAOYSA-N
XLogP2.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 154740793) is 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is CCc1nnc(CN2CCCc3c(C(=O)O)cccc32)n1C.
What is the InChIKey of 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is LHQRRTHJIDESNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-14-17-18-15(19(14)2)10-20-9-5-7-11-12(16(21)22)6-4-8-13(11)20/h4,6,8H,3,5,7,9-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 154740793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).