4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one

C10H15N5O — CID 50958939

IUPAC4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCCCCCn1c(-c2ccn[nH]2)n[nH]c1=O
InChIInChI=1S/C10H15N5O/c1-2-3-4-7-15-9(13-14-10(15)16)8-5-6-11-12-8/h5-6H,2-4,7H2,1H3,(H,11,12)(H,14,16)
InChIKeyJDNGILUIRWNXRK-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.15
Rot. Bonds5

About 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one

4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50958939) has the molecular formula C10H15N5O and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID50958939
Molecular FormulaC10H15N5O
Molecular Weight221.26 g/mol
Exact Mass221.13
IUPAC Name4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCCCCCn1c(-c2ccn[nH]2)n[nH]c1=O
InChIInChI=1S/C10H15N5O/c1-2-3-4-7-15-9(13-14-10(15)16)8-5-6-11-12-8/h5-6H,2-4,7H2,1H3,(H,11,12)(H,14,16)
InChIKeyJDNGILUIRWNXRK-UHFFFAOYSA-N
XLogP1.15
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one (CID 50958939) is 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one is CCCCCn1c(-c2ccn[nH]2)n[nH]c1=O.
What is the InChIKey of 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is JDNGILUIRWNXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O/c1-2-3-4-7-15-9(13-14-10(15)16)8-5-6-11-12-8/h5-6H,2-4,7H2,1H3,(H,11,12)(H,14,16).
What are the key properties of 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one?
4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 221.26 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50958939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).