N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide

C14H22N6O — CID 91843238

IUPACN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide
SMILESCCC(C(=O)NCCCn1nc(C)nc1C)n1cccn1
InChIInChI=1S/C14H22N6O/c1-4-13(20-10-6-8-16-20)14(21)15-7-5-9-19-12(3)17-11(2)18-19/h6,8,10,13H,4-5,7,9H2,1-3H3,(H,15,21)
InChIKeyYEIUBNBFBTYRFA-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.25
Rot. Bonds7

About N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide

N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide (PubChem CID 91843238) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide
PubChem CID91843238
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide
SMILESCCC(C(=O)NCCCn1nc(C)nc1C)n1cccn1
InChIInChI=1S/C14H22N6O/c1-4-13(20-10-6-8-16-20)14(21)15-7-5-9-19-12(3)17-11(2)18-19/h6,8,10,13H,4-5,7,9H2,1-3H3,(H,15,21)
InChIKeyYEIUBNBFBTYRFA-UHFFFAOYSA-N
XLogP1.25
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide?
The IUPAC name of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide (CID 91843238) is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide.
What is the SMILES notation for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide?
The canonical SMILES for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide is CCC(C(=O)NCCCn1nc(C)nc1C)n1cccn1.
What is the InChIKey of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide?
The InChIKey is YEIUBNBFBTYRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O/c1-4-13(20-10-6-8-16-20)14(21)15-7-5-9-19-12(3)17-11(2)18-19/h6,8,10,13H,4-5,7,9H2,1-3H3,(H,15,21).
What are the key properties of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide?
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide has a molecular weight of 290.37 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylbutanamide is sourced from PubChem (CID 91843238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).