1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone

C17H19N5O — CID 56711062

IUPAC1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cnnc2Cn2nc(C)c(C)c2C)c1
InChIInChI=1S/C17H19N5O/c1-11-12(2)20-22(13(11)3)9-17-19-18-10-21(17)16-7-5-6-15(8-16)14(4)23/h5-8,10H,9H2,1-4H3
InChIKeyREOKCJNLCWBBHF-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.64
Rot. Bonds4

About 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone

1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone (PubChem CID 56711062) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone
PubChem CID56711062
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cnnc2Cn2nc(C)c(C)c2C)c1
InChIInChI=1S/C17H19N5O/c1-11-12(2)20-22(13(11)3)9-17-19-18-10-21(17)16-7-5-6-15(8-16)14(4)23/h5-8,10H,9H2,1-4H3
InChIKeyREOKCJNLCWBBHF-UHFFFAOYSA-N
XLogP2.64
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone (CID 56711062) is 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone is CC(=O)c1cccc(-n2cnnc2Cn2nc(C)c(C)c2C)c1.
What is the InChIKey of 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
The InChIKey is REOKCJNLCWBBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-11-12(2)20-22(13(11)3)9-17-19-18-10-21(17)16-7-5-6-15(8-16)14(4)23/h5-8,10H,9H2,1-4H3.
What are the key properties of 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone?
1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone has a molecular weight of 309.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1,2,4-triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 56711062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).