N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

C21H19N5O — CID 53476287

IUPACN-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1cc(C)cc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)c1
InChIInChI=1S/C21H19N5O/c1-14-11-15(2)13-17(12-14)23-21-24-20(25-26-21)16-3-5-18(6-4-16)27-19-7-9-22-10-8-19/h3-13H,1-2H3,(H2,23,24,25,26)
InChIKeyBNPABQXNOYEZDU-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.02
Rot. Bonds5

About N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 53476287) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID53476287
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1cc(C)cc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)c1
InChIInChI=1S/C21H19N5O/c1-14-11-15(2)13-17(12-14)23-21-24-20(25-26-21)16-3-5-18(6-4-16)27-19-7-9-22-10-8-19/h3-13H,1-2H3,(H2,23,24,25,26)
InChIKeyBNPABQXNOYEZDU-UHFFFAOYSA-N
XLogP5.02
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (CID 53476287) is N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is Cc1cc(C)cc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is BNPABQXNOYEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-14-11-15(2)13-17(12-14)23-21-24-20(25-26-21)16-3-5-18(6-4-16)27-19-7-9-22-10-8-19/h3-13H,1-2H3,(H2,23,24,25,26).
What are the key properties of N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 357.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).