2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one

C21H19N5O2 — CID 138620903

IUPAC2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one
SMILESCOc1cccc(Cn2cnn(-c3ccc(-c4ccnc(N)c4)cc3)c2=O)c1
InChIInChI=1S/C21H19N5O2/c1-28-19-4-2-3-15(11-19)13-25-14-24-26(21(25)27)18-7-5-16(6-8-18)17-9-10-23-20(22)12-17/h2-12,14H,13H2,1H3,(H2,22,23)
InChIKeySRPKQFCVYVRFEW-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.74
Rot. Bonds5

About 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one

2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 138620903) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID138620903
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one
SMILESCOc1cccc(Cn2cnn(-c3ccc(-c4ccnc(N)c4)cc3)c2=O)c1
InChIInChI=1S/C21H19N5O2/c1-28-19-4-2-3-15(11-19)13-25-14-24-26(21(25)27)18-7-5-16(6-8-18)17-9-10-23-20(22)12-17/h2-12,14H,13H2,1H3,(H2,22,23)
InChIKeySRPKQFCVYVRFEW-UHFFFAOYSA-N
XLogP2.74
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one (CID 138620903) is 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one is COc1cccc(Cn2cnn(-c3ccc(-c4ccnc(N)c4)cc3)c2=O)c1.
What is the InChIKey of 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is SRPKQFCVYVRFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-28-19-4-2-3-15(11-19)13-25-14-24-26(21(25)27)18-7-5-16(6-8-18)17-9-10-23-20(22)12-17/h2-12,14H,13H2,1H3,(H2,22,23).
What are the key properties of 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one?
2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 373.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-4-pyridinyl)phenyl]-4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 138620903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).