(4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide

C15H17N5O2 — CID 97083310

IUPAC(4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)NCCCn2cncn2)c2ccccc2N1
InChIInChI=1S/C15H17N5O2/c21-14-8-12(11-4-1-2-5-13(11)19-14)15(22)17-6-3-7-20-10-16-9-18-20/h1-2,4-5,9-10,12H,3,6-8H2,(H,17,22)(H,19,21)/t12-/m0/s1
InChIKeyLJDFTTOPLQHMIW-LBPRGKRZSA-N
MW299.33 g/mol
LogP0.91
Rot. Bonds5

About (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 97083310) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID97083310
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name(4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)NCCCn2cncn2)c2ccccc2N1
InChIInChI=1S/C15H17N5O2/c21-14-8-12(11-4-1-2-5-13(11)19-14)15(22)17-6-3-7-20-10-16-9-18-20/h1-2,4-5,9-10,12H,3,6-8H2,(H,17,22)(H,19,21)/t12-/m0/s1
InChIKeyLJDFTTOPLQHMIW-LBPRGKRZSA-N
XLogP0.91
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide (CID 97083310) is (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide is O=C1C[C@H](C(=O)NCCCn2cncn2)c2ccccc2N1.
What is the InChIKey of (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is LJDFTTOPLQHMIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5O2/c21-14-8-12(11-4-1-2-5-13(11)19-14)15(22)17-6-3-7-20-10-16-9-18-20/h1-2,4-5,9-10,12H,3,6-8H2,(H,17,22)(H,19,21)/t12-/m0/s1.
What are the key properties of (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 97083310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).