3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one

C23H22N4O — CID 68868371

IUPAC3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cccc(-c2n[nH]c(=O)n2Cc2ccc(-c3cccnc3)cc2)c1
InChIInChI=1S/C23H22N4O/c1-16(2)19-5-3-6-20(13-19)22-25-26-23(28)27(22)15-17-8-10-18(11-9-17)21-7-4-12-24-14-21/h3-14,16H,15H2,1-2H3,(H,26,28)
InChIKeyHHJRLGCQJRHKDY-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.47
Rot. Bonds5

About 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one

3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 68868371) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID68868371
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cccc(-c2n[nH]c(=O)n2Cc2ccc(-c3cccnc3)cc2)c1
InChIInChI=1S/C23H22N4O/c1-16(2)19-5-3-6-20(13-19)22-25-26-23(28)27(22)15-17-8-10-18(11-9-17)21-7-4-12-24-14-21/h3-14,16H,15H2,1-2H3,(H,26,28)
InChIKeyHHJRLGCQJRHKDY-UHFFFAOYSA-N
XLogP4.47
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 68868371) is 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one is CC(C)c1cccc(-c2n[nH]c(=O)n2Cc2ccc(-c3cccnc3)cc2)c1.
What is the InChIKey of 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HHJRLGCQJRHKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-16(2)19-5-3-6-20(13-19)22-25-26-23(28)27(22)15-17-8-10-18(11-9-17)21-7-4-12-24-14-21/h3-14,16H,15H2,1-2H3,(H,26,28).
What are the key properties of 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 370.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 68868371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).