5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine

C45H49Cl2FN14O3 — CID 157220009

About 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine

5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine (PubChem CID 157220009) has the molecular formula C45H49Cl2FN14O3 and a molecular weight of 924.89 g/mol. Its IUPAC name is 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine.

Molecular Properties

• Compound Name: 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine
• PubChem CID: 157220009
• Molecular Formula: C45H49Cl2FN14O3
• Molecular Weight: 924.89 g/mol
• Exact Mass: 923.35
• IUPAC Name: 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine
• SMILES: Cc1cc(C)c(CN)c(C)n1.Cc1cc(C)c(CNC(=O)c2nc(N)n(Cc3ccc4ncc(Cl)cc4c3)n2)c(C)n1.Nc1nc(C(=O)O)nn1Cc1ccc2ncc(Cl)cc2c1.[2H]CF
• InChI: InChI=1S/C22H22ClN7O.C13H10ClN5O2.C9H14N2.CH3F/c1-12-6-13(2)27-14(3)18(12)10-26-21(31)20-28-22(24)30(29-20)11-15-4-5-19-16(7-15)8-17(23)9-25-19;14-9-4-8-3-7(1-2-10(8)16-5-9)6-19-13(15)17-11(18-19)12(20)21;1-6-4-7(2)11-8(3)9(6)5-10;1-2/h4-9H,10-11H2,1-3H3,(H,26,31)(H2,24,28,29);1-5H,6H2,(H,20,21)(H2,15,17,18);4H,5,10H2,1-3H3;1H3/i;;;1D
• InChIKey: ASWGSUDVELDNDP-PBJKEDEQSA-N
• XLogP: 7.22
• TPSA: 257.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.89
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine?

The IUPAC name of 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine (CID 157220009) is 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine.

What is the SMILES notation for 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine?

The canonical SMILES for 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine is Cc1cc(C)c(CN)c(C)n1.Cc1cc(C)c(CNC(=O)c2nc(N)n(Cc3ccc4ncc(Cl)cc4c3)n2)c(C)n1.Nc1nc(C(=O)O)nn1Cc1ccc2ncc(Cl)cc2c1.[2H]CF.

What is the InChIKey of 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine?

The InChIKey is ASWGSUDVELDNDP-PBJKEDEQSA-N. The full InChI is InChI=1S/C22H22ClN7O.C13H10ClN5O2.C9H14N2.CH3F/c1-12-6-13(2)27-14(3)18(12)10-26-21(31)20-28-22(24)30(29-20)11-15-4-5-19-16(7-15)8-17(23)9-25-19;14-9-4-8-3-7(1-2-10(8)16-5-9)6-19-13(15)17-11(18-19)12(20)21;1-6-4-7(2)11-8(3)9(6)5-10;1-2/h4-9H,10-11H2,1-3H3,(H,26,31)(H2,24,28,29);1-5H,6H2,(H,20,21)(H2,15,17,18);4H,5,10H2,1-3H3;1H3/i;;;1D.

What are the key properties of 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine?

5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine has a molecular weight of 924.89 g/mol, XLogP of 7.22, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;5-amino-1-[(3-chloroquinolin-6-yl)methyl]-N-[(2,4,6-trimethyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine is sourced from PubChem (CID 157220009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).