5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one

C16H16N4O — CID 135658588

IUPAC5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C16H16N4O/c21-16-18-15(11-17-14-9-5-2-6-10-14)19-20(16)12-13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,18,19,21)
InChIKeyUJJOXCRFALJCPZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.23
Rot. Bonds5

About 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one

5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one (PubChem CID 135658588) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one
PubChem CID135658588
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C16H16N4O/c21-16-18-15(11-17-14-9-5-2-6-10-14)19-20(16)12-13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,18,19,21)
InChIKeyUJJOXCRFALJCPZ-UHFFFAOYSA-N
XLogP2.23
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one (CID 135658588) is 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one is O=c1[nH]c(CNc2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one?
The InChIKey is UJJOXCRFALJCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c21-16-18-15(11-17-14-9-5-2-6-10-14)19-20(16)12-13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,18,19,21).
What are the key properties of 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one?
5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one has a molecular weight of 280.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-2-benzyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).