2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide

C11H17N5O — CID 114125429

IUPAC2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCCC(C#N)(CC)C(=O)NCc1ncn(C)n1
InChIInChI=1S/C11H17N5O/c1-4-11(5-2,7-12)10(17)13-6-9-14-8-16(3)15-9/h8H,4-6H2,1-3H3,(H,13,17)
InChIKeyQOEMZJZNXCKSGY-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.76
Rot. Bonds5

About 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide

2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 114125429) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID114125429
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCCC(C#N)(CC)C(=O)NCc1ncn(C)n1
InChIInChI=1S/C11H17N5O/c1-4-11(5-2,7-12)10(17)13-6-9-14-8-16(3)15-9/h8H,4-6H2,1-3H3,(H,13,17)
InChIKeyQOEMZJZNXCKSGY-UHFFFAOYSA-N
XLogP0.76
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 103882156
1-ethyl-1-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 103885543
2-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-propylpentanamide
CID 115990104
2-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 82412851
2-ethoxy-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 103884853
1-cyano-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide
CID 113345657
(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 103886026
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide
CID 103883571
2-(2-cyanophenoxy)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 103883525
2-amino-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 103951204
2,2-dimethyl-3-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114124827
3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide (CID 114125429) is 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide is CCC(C#N)(CC)C(=O)NCc1ncn(C)n1.
What is the InChIKey of 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is QOEMZJZNXCKSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-4-11(5-2,7-12)10(17)13-6-9-14-8-16(3)15-9/h8H,4-6H2,1-3H3,(H,13,17).
What are the key properties of 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 235.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 114125429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).