N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide

C10H16N4O2 — CID 66213981

IUPACN-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide
SMILESCCC(C)NC(=O)C(C)n1cc(C=O)nn1
InChIInChI=1S/C10H16N4O2/c1-4-7(2)11-10(16)8(3)14-5-9(6-15)12-13-14/h5-8H,4H2,1-3H3,(H,11,16)
InChIKeyZYDRXORKDHICFV-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.57
Rot. Bonds5

About N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide

N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide (PubChem CID 66213981) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide
PubChem CID66213981
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC NameN-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide
SMILESCCC(C)NC(=O)C(C)n1cc(C=O)nn1
InChIInChI=1S/C10H16N4O2/c1-4-7(2)11-10(16)8(3)14-5-9(6-15)12-13-14/h5-8H,4H2,1-3H3,(H,11,16)
InChIKeyZYDRXORKDHICFV-UHFFFAOYSA-N
XLogP0.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide?
The IUPAC name of N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide (CID 66213981) is N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide.
What is the SMILES notation for N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide?
The canonical SMILES for N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide is CCC(C)NC(=O)C(C)n1cc(C=O)nn1.
What is the InChIKey of N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide?
The InChIKey is ZYDRXORKDHICFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-4-7(2)11-10(16)8(3)14-5-9(6-15)12-13-14/h5-8H,4H2,1-3H3,(H,11,16).
What are the key properties of N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide?
N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide has a molecular weight of 224.26 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide is sourced from PubChem (CID 66213981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).