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

C21H20ClN7O — CID 134178767

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H20ClN7O/c1-12-5-19(23)27-13(2)17(12)9-25-21(30)20-26-11-29(28-20)10-14-3-4-18-15(6-14)7-16(22)8-24-18/h3-8,11H,9-10H2,1-2H3,(H2,23,27)(H,25,30)
InChIKeyACDFLJFTAQVDFE-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.05
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 134178767) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID134178767
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H20ClN7O/c1-12-5-19(23)27-13(2)17(12)9-25-21(30)20-26-11-29(28-20)10-14-3-4-18-15(6-14)7-16(22)8-24-18/h3-8,11H,9-10H2,1-2H3,(H2,23,27)(H,25,30)
InChIKeyACDFLJFTAQVDFE-UHFFFAOYSA-N
XLogP3.05
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-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]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide (CID 134178767) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-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]-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]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ACDFLJFTAQVDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-12-5-19(23)27-13(2)17(12)9-25-21(30)20-26-11-29(28-20)10-14-3-4-18-15(6-14)7-16(22)8-24-18/h3-8,11H,9-10H2,1-2H3,(H2,23,27)(H,25,30).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.05, 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]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134178767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).