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

C24H24N6O2 — CID 56836706

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C24H24N6O2/c1-16-12-22(25)28-17(2)21(16)13-26-24(31)23-27-15-30(29-23)14-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-12,15H,13-14H2,1-2H3,(H2,25,28)(H,26,31)
InChIKeyQVIJKFUZGKPKSV-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.64
Rot. Bonds7

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 56836706) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID56836706
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C24H24N6O2/c1-16-12-22(25)28-17(2)21(16)13-26-24(31)23-27-15-30(29-23)14-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-12,15H,13-14H2,1-2H3,(H2,25,28)(H,26,31)
InChIKeyQVIJKFUZGKPKSV-UHFFFAOYSA-N
XLogP3.64
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.64
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-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 56836706) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is QVIJKFUZGKPKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-12-22(25)28-17(2)21(16)13-26-24(31)23-27-15-30(29-23)14-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-12,15H,13-14H2,1-2H3,(H2,25,28)(H,26,31).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.64, 7 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-[(4-phenoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 56836706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).