4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one

C21H17N3O2 — CID 12615661

IUPAC4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(-c3ccccc3)nn(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H17N3O2/c1-26-19-14-12-17(13-15-19)23-20(16-8-4-2-5-9-16)22-24(21(23)25)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyPRVQKYNHGYDUME-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.70
Rot. Bonds4

About 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one

4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one (PubChem CID 12615661) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one
PubChem CID12615661
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(-c3ccccc3)nn(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H17N3O2/c1-26-19-14-12-17(13-15-19)23-20(16-8-4-2-5-9-16)22-24(21(23)25)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyPRVQKYNHGYDUME-UHFFFAOYSA-N
XLogP3.70
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one (CID 12615661) is 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one is COc1ccc(-n2c(-c3ccccc3)nn(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one?
The InChIKey is PRVQKYNHGYDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-26-19-14-12-17(13-15-19)23-20(16-8-4-2-5-9-16)22-24(21(23)25)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one?
4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one has a molecular weight of 343.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2,5-diphenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 12615661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).