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

C22H22N6O — CID 56836705

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2cccc3ccccc23)n1
InChIInChI=1S/C22H22N6O/c1-14-10-20(23)26-15(2)19(14)11-24-22(29)21-25-13-28(27-21)12-17-8-5-7-16-6-3-4-9-18(16)17/h3-10,13H,11-12H2,1-2H3,(H2,23,26)(H,24,29)
InChIKeyVFUVLOZRLJAPPU-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.00
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 56836705) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide
PubChem CID56836705
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2cccc3ccccc23)n1
InChIInChI=1S/C22H22N6O/c1-14-10-20(23)26-15(2)19(14)11-24-22(29)21-25-13-28(27-21)12-17-8-5-7-16-6-3-4-9-18(16)17/h3-10,13H,11-12H2,1-2H3,(H2,23,26)(H,24,29)
InChIKeyVFUVLOZRLJAPPU-UHFFFAOYSA-N
XLogP3.00
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide (CID 56836705) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2cccc3ccccc23)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is VFUVLOZRLJAPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-14-10-20(23)26-15(2)19(14)11-24-22(29)21-25-13-28(27-21)12-17-8-5-7-16-6-3-4-9-18(16)17/h3-10,13H,11-12H2,1-2H3,(H2,23,26)(H,24,29).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 56836705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).