1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole

C13H21N5 — CID 72841091

IUPAC1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole
SMILESCCCCn1nc(C)nc1CCCn1cccn1
InChIInChI=1S/C13H21N5/c1-3-4-11-18-13(15-12(2)16-18)7-5-9-17-10-6-8-14-17/h6,8,10H,3-5,7,9,11H2,1-2H3
InChIKeyLUHJRQRPNSVPIU-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.22
Rot. Bonds7

About 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole

1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole (PubChem CID 72841091) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole
PubChem CID72841091
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole
SMILESCCCCn1nc(C)nc1CCCn1cccn1
InChIInChI=1S/C13H21N5/c1-3-4-11-18-13(15-12(2)16-18)7-5-9-17-10-6-8-14-17/h6,8,10H,3-5,7,9,11H2,1-2H3
InChIKeyLUHJRQRPNSVPIU-UHFFFAOYSA-N
XLogP2.22
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole?
The IUPAC name of 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole (CID 72841091) is 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole is CCCCn1nc(C)nc1CCCn1cccn1.
What is the InChIKey of 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole?
The InChIKey is LUHJRQRPNSVPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-3-4-11-18-13(15-12(2)16-18)7-5-9-17-10-6-8-14-17/h6,8,10H,3-5,7,9,11H2,1-2H3.
What are the key properties of 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole?
1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole has a molecular weight of 247.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-5-(3-pyrazol-1-ylpropyl)-1,2,4-triazole is sourced from PubChem (CID 72841091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).