3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one

C8H11N5O — CID 126953689

IUPAC3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1CCn1cccn1
InChIInChI=1S/C8H11N5O/c1-7-10-11-8(14)13(7)6-5-12-4-2-3-9-12/h2-4H,5-6H2,1H3,(H,11,14)
InChIKeyWSZDGCOTECGNDG-UHFFFAOYSA-N
MW193.21 g/mol
LogP-0.22
Rot. Bonds3

About 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one

3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 126953689) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
PubChem CID126953689
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1CCn1cccn1
InChIInChI=1S/C8H11N5O/c1-7-10-11-8(14)13(7)6-5-12-4-2-3-9-12/h2-4H,5-6H2,1H3,(H,11,14)
InChIKeyWSZDGCOTECGNDG-UHFFFAOYSA-N
XLogP-0.22
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (CID 126953689) is 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1CCn1cccn1.
What is the InChIKey of 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WSZDGCOTECGNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c1-7-10-11-8(14)13(7)6-5-12-4-2-3-9-12/h2-4H,5-6H2,1H3,(H,11,14).
What are the key properties of 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 193.21 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126953689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).