1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole

C13H15N5O — CID 137210327

IUPAC1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole
SMILESCCCCn1nc(-c2ccco2)nc1-c1cn[nH]c1
InChIInChI=1S/C13H15N5O/c1-2-3-6-18-13(10-8-14-15-9-10)16-12(17-18)11-5-4-7-19-11/h4-5,7-9H,2-3,6H2,1H3,(H,14,15)
InChIKeyKOWHBIFKRHVSMH-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.73
Rot. Bonds5

About 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole

1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole (PubChem CID 137210327) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole
PubChem CID137210327
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole
SMILESCCCCn1nc(-c2ccco2)nc1-c1cn[nH]c1
InChIInChI=1S/C13H15N5O/c1-2-3-6-18-13(10-8-14-15-9-10)16-12(17-18)11-5-4-7-19-11/h4-5,7-9H,2-3,6H2,1H3,(H,14,15)
InChIKeyKOWHBIFKRHVSMH-UHFFFAOYSA-N
XLogP2.73
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole (CID 137210327) is 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole is CCCCn1nc(-c2ccco2)nc1-c1cn[nH]c1.
What is the InChIKey of 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole?
The InChIKey is KOWHBIFKRHVSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-2-3-6-18-13(10-8-14-15-9-10)16-12(17-18)11-5-4-7-19-11/h4-5,7-9H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole?
1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole has a molecular weight of 257.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(furan-2-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 137210327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).