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

C10H13N5O — CID 50958064

IUPAC4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(CCn2cccn2)n[nH]c1=O
InChIInChI=1S/C10H13N5O/c1-2-6-15-9(12-13-10(15)16)4-8-14-7-3-5-11-14/h2-3,5,7H,1,4,6,8H2,(H,13,16)
InChIKeyRTWLRFIREVNCCU-UHFFFAOYSA-N
MW219.25 g/mol
LogP0.20
Rot. Bonds5

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

4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50958064) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
PubChem CID50958064
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(CCn2cccn2)n[nH]c1=O
InChIInChI=1S/C10H13N5O/c1-2-6-15-9(12-13-10(15)16)4-8-14-7-3-5-11-14/h2-3,5,7H,1,4,6,8H2,(H,13,16)
InChIKeyRTWLRFIREVNCCU-UHFFFAOYSA-N
XLogP0.20
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one (CID 50958064) is 4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is C=CCn1c(CCn2cccn2)n[nH]c1=O.
What is the InChIKey of 4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RTWLRFIREVNCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O/c1-2-6-15-9(12-13-10(15)16)4-8-14-7-3-5-11-14/h2-3,5,7H,1,4,6,8H2,(H,13,16).
What are the key properties of 4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one?
4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 219.25 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-3-(2-pyrazol-1-ylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50958064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).