N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide

C21H19BrClN7O — CID 134178441

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nc(Br)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H19BrClN7O/c1-11-5-18(24)27-12(2)16(11)9-26-20(31)19-28-21(22)30(29-19)10-13-3-4-17-14(6-13)7-15(23)8-25-17/h3-8H,9-10H2,1-2H3,(H2,24,27)(H,26,31)
InChIKeyCAYHJZWPQZWFHQ-UHFFFAOYSA-N
MW500.79 g/mol
LogP3.81
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 134178441) has the molecular formula C21H19BrClN7O and a molecular weight of 500.79 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID134178441
Molecular FormulaC21H19BrClN7O
Molecular Weight500.79 g/mol
Exact Mass499.05
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nc(Br)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H19BrClN7O/c1-11-5-18(24)27-12(2)16(11)9-26-20(31)19-28-21(22)30(29-19)10-13-3-4-17-14(6-13)7-15(23)8-25-17/h3-8H,9-10H2,1-2H3,(H2,24,27)(H,26,31)
InChIKeyCAYHJZWPQZWFHQ-UHFFFAOYSA-N
XLogP3.81
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.79
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-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 N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide (CID 134178441) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1nc(Br)n(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is CAYHJZWPQZWFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN7O/c1-11-5-18(24)27-12(2)16(11)9-26-20(31)19-28-21(22)30(29-19)10-13-3-4-17-14(6-13)7-15(23)8-25-17/h3-8H,9-10H2,1-2H3,(H2,24,27)(H,26,31).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 500.79 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134178441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).