3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide

C11H20N4O — CID 47029802

IUPAC3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide
SMILESCC(C)(C)CC(=O)NCCCn1cncn1
InChIInChI=1S/C11H20N4O/c1-11(2,3)7-10(16)13-5-4-6-15-9-12-8-14-15/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyCWKOWESCPRJUIL-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.22
Rot. Bonds5

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

3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide (PubChem CID 47029802) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide
PubChem CID47029802
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide
SMILESCC(C)(C)CC(=O)NCCCn1cncn1
InChIInChI=1S/C11H20N4O/c1-11(2,3)7-10(16)13-5-4-6-15-9-12-8-14-15/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyCWKOWESCPRJUIL-UHFFFAOYSA-N
XLogP1.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide (CID 47029802) is 3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide is CC(C)(C)CC(=O)NCCCn1cncn1.
What is the InChIKey of 3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide?
The InChIKey is CWKOWESCPRJUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-11(2,3)7-10(16)13-5-4-6-15-9-12-8-14-15/h8-9H,4-7H2,1-3H3,(H,13,16).
What are the key properties of 3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide?
3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide has a molecular weight of 224.31 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide is sourced from PubChem (CID 47029802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).