N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine

C22H21N5O — CID 53476290

IUPACN-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)ccn1
InChIInChI=1S/C22H21N5O/c1-14-5-4-6-20(16(14)3)24-22-25-21(26-27-22)17-7-9-18(10-8-17)28-19-11-12-23-15(2)13-19/h4-13H,1-3H3,(H2,24,25,26,27)
InChIKeyWLKCVZOZKYWCMW-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.33
Rot. Bonds5

About N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine

N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476290) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476290
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC NameN-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)ccn1
InChIInChI=1S/C22H21N5O/c1-14-5-4-6-20(16(14)3)24-22-25-21(26-27-22)17-7-9-18(10-8-17)28-19-11-12-23-15(2)13-19/h4-13H,1-3H3,(H2,24,25,26,27)
InChIKeyWLKCVZOZKYWCMW-UHFFFAOYSA-N
XLogP5.33
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine (CID 53476290) is N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine is Cc1cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)ccn1.
What is the InChIKey of N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is WLKCVZOZKYWCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-14-5-4-6-20(16(14)3)24-22-25-21(26-27-22)17-7-9-18(10-8-17)28-19-11-12-23-15(2)13-19/h4-13H,1-3H3,(H2,24,25,26,27).
What are the key properties of N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine?
N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 371.44 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).