N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid

C54H70ClN19O8 — CID 158313652

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid (PubChem CID 158313652) has the molecular formula C54H70ClN19O8 and a molecular weight of 1148.73 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid
• PubChem CID: 158313652
• Molecular Formula: C54H70ClN19O8
• Molecular Weight: 1148.73 g/mol
• Exact Mass: 1147.53
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid
• SMILES: C.Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CN.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn[nH]n1.O=C(O)c1cn[nH]n1
• InChI: InChI=1S/C21H20ClN7O.C16H22N6O3.C13H21N3O2.C3H3N3O2.CH4/c1-12-5-20(23)27-13(2)17(12)9-25-21(30)19-10-26-29(28-19)11-14-3-4-18-15(6-14)7-16(22)8-24-18;1-9-6-13(20-15(24)25-16(3,4)5)19-10(2)11(9)7-17-14(23)12-8-18-22-21-12;1-8-6-11(15-9(2)10(8)7-14)16-12(17)18-13(3,4)5;7-3(8)2-1-4-6-5-2;/h3-8,10H,9,11H2,1-2H3,(H2,23,27)(H,25,30);6,8H,7H2,1-5H3,(H,17,23)(H,18,21,22)(H,19,20,24);6H,7,14H2,1-5H3,(H,15,16,17);1H,(H,7,8)(H,4,5,6);1H4
• InChIKey: GNZFTNAJKMCOJL-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 389.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.73
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid (CID 158313652) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid is C.Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CN.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn[nH]n1.O=C(O)c1cn[nH]n1.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid?

The InChIKey is GNZFTNAJKMCOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O.C16H22N6O3.C13H21N3O2.C3H3N3O2.CH4/c1-12-5-20(23)27-13(2)17(12)9-25-21(30)19-10-26-29(28-19)11-14-3-4-18-15(6-14)7-16(22)8-24-18;1-9-6-13(20-15(24)25-16(3,4)5)19-10(2)11(9)7-17-14(23)12-8-18-22-21-12;1-8-6-11(15-9(2)10(8)7-14)16-12(17)18-13(3,4)5;7-3(8)2-1-4-6-5-2;/h3-8,10H,9,11H2,1-2H3,(H2,23,27)(H,25,30);6,8H,7H2,1-5H3,(H,17,23)(H,18,21,22)(H,19,20,24);6H,7,14H2,1-5H3,(H,15,16,17);1H,(H,7,8)(H,4,5,6);1H4.

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid has a molecular weight of 1148.73 g/mol, XLogP of 7.79, 12 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-(aminomethyl)-4,6-dimethyl-2-pyridinyl]carbamate;tert-butyl N-[4,6-dimethyl-5-[(2H-triazole-4-carbonylamino)methyl]-2-pyridinyl]carbamate;methane;2H-triazole-4-carboxylic acid is sourced from PubChem (CID 158313652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).