5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one

C14H15N5O — CID 154876534

IUPAC5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCn1cncc1Cn1nc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H15N5O/c1-18-10-15-8-12(18)9-19-14(20)16-13(17-19)7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,16,17,20)
InChIKeyAJWNRRYOKDIWQR-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.94
Rot. Bonds4

About 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one

5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 154876534) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
PubChem CID154876534
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
SMILESCn1cncc1Cn1nc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H15N5O/c1-18-10-15-8-12(18)9-19-14(20)16-13(17-19)7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,16,17,20)
InChIKeyAJWNRRYOKDIWQR-UHFFFAOYSA-N
XLogP0.94
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one (CID 154876534) is 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one is Cn1cncc1Cn1nc(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is AJWNRRYOKDIWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-18-10-15-8-12(18)9-19-14(20)16-13(17-19)7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,16,17,20).
What are the key properties of 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one?
5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 269.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(3-methylimidazol-4-yl)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 154876534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).