3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one

C10H15N5O — CID 50970237

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Cc2c(C)n[nH]c2C)n[nH]c1=O
InChIInChI=1S/C10H15N5O/c1-4-15-9(13-14-10(15)16)5-8-6(2)11-12-7(8)3/h4-5H2,1-3H3,(H,11,12)(H,14,16)
InChIKeyLJDPUGVOGACFGG-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.52
Rot. Bonds3

About 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 50970237) has the molecular formula C10H15N5O and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID50970237
Molecular FormulaC10H15N5O
Molecular Weight221.26 g/mol
Exact Mass221.13
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Cc2c(C)n[nH]c2C)n[nH]c1=O
InChIInChI=1S/C10H15N5O/c1-4-15-9(13-14-10(15)16)5-8-6(2)11-12-7(8)3/h4-5H2,1-3H3,(H,11,12)(H,14,16)
InChIKeyLJDPUGVOGACFGG-UHFFFAOYSA-N
XLogP0.52
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 50970237) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Cc2c(C)n[nH]c2C)n[nH]c1=O.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is LJDPUGVOGACFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O/c1-4-15-9(13-14-10(15)16)5-8-6(2)11-12-7(8)3/h4-5H2,1-3H3,(H,11,12)(H,14,16).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 221.26 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50970237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).