3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one

C9H11N5O — CID 50979844

IUPAC3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(-c2ccn(C)n2)n[nH]c1=O
InChIInChI=1S/C9H11N5O/c1-3-5-14-8(10-11-9(14)15)7-4-6-13(2)12-7/h3-4,6H,1,5H2,2H3,(H,11,15)
InChIKeyNXBBCHLBJSNSDJ-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.16
Rot. Bonds3

About 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one

3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 50979844) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID50979844
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(-c2ccn(C)n2)n[nH]c1=O
InChIInChI=1S/C9H11N5O/c1-3-5-14-8(10-11-9(14)15)7-4-6-13(2)12-7/h3-4,6H,1,5H2,2H3,(H,11,15)
InChIKeyNXBBCHLBJSNSDJ-UHFFFAOYSA-N
XLogP0.16
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 50979020
7-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91910712
4-ethyl-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56705252
4-(cyclohexylmethyl)-5-(1-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50957143
4-ethyl-5-(1-ethyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966981
1-methyl-3-(methyl((1-methyl-1H-pyrazol-5-yl)methyl)amino)pyrazin-2(1H)-one
CID 119103631
2-Tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one
CID 127878542
1-[(1-Methylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115870369
3-[[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137204421
2-[[1-(2-Fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one
CID 167772844
4-ethyl-5-[1-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50949628
5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966541

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 50979844) is 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(-c2ccn(C)n2)n[nH]c1=O.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is NXBBCHLBJSNSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-3-5-14-8(10-11-9(14)15)7-4-6-13(2)12-7/h3-4,6H,1,5H2,2H3,(H,11,15).
What are the key properties of 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 205.22 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50979844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).