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

C16H20N4O2 — CID 167804837

IUPAC1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCCCn1ncnc1CN1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C16H20N4O2/c1-2-8-20-15(17-11-18-20)10-19-9-4-6-12-13(16(21)22)5-3-7-14(12)19/h3,5,7,11H,2,4,6,8-10H2,1H3,(H,21,22)
InChIKeyJRNQCFKHEMUFTK-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.34
Rot. Bonds5

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

1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 167804837) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID167804837
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCCCn1ncnc1CN1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C16H20N4O2/c1-2-8-20-15(17-11-18-20)10-19-9-4-6-12-13(16(21)22)5-3-7-14(12)19/h3,5,7,11H,2,4,6,8-10H2,1H3,(H,21,22)
InChIKeyJRNQCFKHEMUFTK-UHFFFAOYSA-N
XLogP2.34
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 167804837) is 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is CCCn1ncnc1CN1CCCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is JRNQCFKHEMUFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-8-20-15(17-11-18-20)10-19-9-4-6-12-13(16(21)22)5-3-7-14(12)19/h3,5,7,11H,2,4,6,8-10H2,1H3,(H,21,22).
What are the key properties of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-[(2-propyl-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 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 167804837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).