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

C21H23N9O — CID 56836707

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C21H23N9O/c1-14-7-19(22)27-15(2)18(14)8-24-21(31)20-25-13-30(28-20)10-17-5-3-16(4-6-17)9-29-12-23-11-26-29/h3-7,11-13H,8-10H2,1-2H3,(H2,22,27)(H,24,31)
InChIKeyFUJWXPYTYXJWOD-UHFFFAOYSA-N
MW417.48 g/mol
LogP1.49
Rot. Bonds7

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 56836707) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID56836707
Molecular FormulaC21H23N9O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C21H23N9O/c1-14-7-19(22)27-15(2)18(14)8-24-21(31)20-25-13-30(28-20)10-17-5-3-16(4-6-17)9-29-12-23-11-26-29/h3-7,11-13H,8-10H2,1-2H3,(H2,22,27)(H,24,31)
InChIKeyFUJWXPYTYXJWOD-UHFFFAOYSA-N
XLogP1.49
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 56836707) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc(Cn3cncn3)cc2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is FUJWXPYTYXJWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O/c1-14-7-19(22)27-15(2)18(14)8-24-21(31)20-25-13-30(28-20)10-17-5-3-16(4-6-17)9-29-12-23-11-26-29/h3-7,11-13H,8-10H2,1-2H3,(H2,22,27)(H,24,31).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 56836707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).