N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide

C10H15N5O — CID 55210277

IUPACN-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide
SMILESCCCCNC(=O)C(C)n1cnc(C#N)n1
InChIInChI=1S/C10H15N5O/c1-3-4-5-12-10(16)8(2)15-7-13-9(6-11)14-15/h7-8H,3-5H2,1-2H3,(H,12,16)
InChIKeyLASSFEKLZWDFFE-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.63
Rot. Bonds5

About N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide

N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide (PubChem CID 55210277) has the molecular formula C10H15N5O and a molecular weight of 221.26 g/mol. Its IUPAC name is N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide
PubChem CID55210277
Molecular FormulaC10H15N5O
Molecular Weight221.26 g/mol
Exact Mass221.13
IUPAC NameN-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide
SMILESCCCCNC(=O)C(C)n1cnc(C#N)n1
InChIInChI=1S/C10H15N5O/c1-3-4-5-12-10(16)8(2)15-7-13-9(6-11)14-15/h7-8H,3-5H2,1-2H3,(H,12,16)
InChIKeyLASSFEKLZWDFFE-UHFFFAOYSA-N
XLogP0.63
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyano-1,2,4-triazol-1-yl)propanehydrazide
CID 63580014
(2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid
CID 94864644
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1,2,4-triazole-3-carbonitrile
CID 60710126
2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide
CID 106209360
2-(3-amino-1,2,4-triazol-1-yl)-N-ethylpropanamide
CID 60910688
2-(3-methylpyrazol-1-yl)-N-octadecylpropanamide
CID 19536880
N-butyl-2-silylpropanamide
CID 123860399
N-butyl-2-(4-cyano-4-methylpiperidin-1-yl)propanamide
CID 103993891
2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489815
N-butyl-2-[(4-cyanophenyl)methylamino]propanamide
CID 54936803
N-butyl-3-cyano-2-methylbut-3-enamide
CID 23452238
1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile
CID 62950686

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide (CID 55210277) is N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide is CCCCNC(=O)C(C)n1cnc(C#N)n1.
What is the InChIKey of N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide?
The InChIKey is LASSFEKLZWDFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O/c1-3-4-5-12-10(16)8(2)15-7-13-9(6-11)14-15/h7-8H,3-5H2,1-2H3,(H,12,16).
What are the key properties of N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide?
N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide has a molecular weight of 221.26 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-cyano-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 55210277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).