2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide

C13H20N6O — CID 131935676

IUPAC2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
SMILESCC(C)(C)n1nc(CC(N)=O)nc1CCc1cn[nH]c1
InChIInChI=1S/C13H20N6O/c1-13(2,3)19-12(5-4-9-7-15-16-8-9)17-11(18-19)6-10(14)20/h7-8H,4-6H2,1-3H3,(H2,14,20)(H,15,16)
InChIKeyQNWCDLBBOOOKHM-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.57
Rot. Bonds5

About 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide

2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 131935676) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID131935676
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
SMILESCC(C)(C)n1nc(CC(N)=O)nc1CCc1cn[nH]c1
InChIInChI=1S/C13H20N6O/c1-13(2,3)19-12(5-4-9-7-15-16-8-9)17-11(18-19)6-10(14)20/h7-8H,4-6H2,1-3H3,(H2,14,20)(H,15,16)
InChIKeyQNWCDLBBOOOKHM-UHFFFAOYSA-N
XLogP0.57
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide (CID 131935676) is 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide is CC(C)(C)n1nc(CC(N)=O)nc1CCc1cn[nH]c1.
What is the InChIKey of 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is QNWCDLBBOOOKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-13(2,3)19-12(5-4-9-7-15-16-8-9)17-11(18-19)6-10(14)20/h7-8H,4-6H2,1-3H3,(H2,14,20)(H,15,16).
What are the key properties of 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide?
2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 276.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 131935676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).