1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea

C22H19N5O2 — CID 118721483

IUPAC1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea
SMILESCOc1ccc(-c2nc(NC(=O)Nc3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H19N5O2/c1-29-19-14-12-16(13-15-19)20-24-21(27(26-20)18-10-6-3-7-11-18)25-22(28)23-17-8-4-2-5-9-17/h2-15H,1H3,(H2,23,24,25,26,28)
InChIKeyXAQACPJSCZIIRK-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.59
Rot. Bonds5

About 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea

1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea (PubChem CID 118721483) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea
PubChem CID118721483
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea
SMILESCOc1ccc(-c2nc(NC(=O)Nc3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H19N5O2/c1-29-19-14-12-16(13-15-19)20-24-21(27(26-20)18-10-6-3-7-11-18)25-22(28)23-17-8-4-2-5-9-17/h2-15H,1H3,(H2,23,24,25,26,28)
InChIKeyXAQACPJSCZIIRK-UHFFFAOYSA-N
XLogP4.59
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea?
The IUPAC name of 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea (CID 118721483) is 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea is COc1ccc(-c2nc(NC(=O)Nc3ccccc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea?
The InChIKey is XAQACPJSCZIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-29-19-14-12-16(13-15-19)20-24-21(27(26-20)18-10-6-3-7-11-18)25-22(28)23-17-8-4-2-5-9-17/h2-15H,1H3,(H2,23,24,25,26,28).
What are the key properties of 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea?
1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea has a molecular weight of 385.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea is sourced from PubChem (CID 118721483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).