2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

C9H13N5O — CID 114291581

IUPAC2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCCC(C)(C#N)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H13N5O/c1-3-9(2,5-10)8(15)11-4-7-12-6-13-14-7/h6H,3-4H2,1-2H3,(H,11,15)(H,12,13,14)
InChIKeyWNPHBJHOSJDUID-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.36
Rot. Bonds4

About 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (PubChem CID 114291581) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
PubChem CID114291581
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCCC(C)(C#N)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H13N5O/c1-3-9(2,5-10)8(15)11-4-7-12-6-13-14-7/h6H,3-4H2,1-2H3,(H,11,15)(H,12,13,14)
InChIKeyWNPHBJHOSJDUID-UHFFFAOYSA-N
XLogP0.36
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The IUPAC name of 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (CID 114291581) is 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.
What is the SMILES notation for 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The canonical SMILES for 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is CCC(C)(C#N)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The InChIKey is WNPHBJHOSJDUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-3-9(2,5-10)8(15)11-4-7-12-6-13-14-7/h6H,3-4H2,1-2H3,(H,11,15)(H,12,13,14).
What are the key properties of 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide has a molecular weight of 207.24 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is sourced from PubChem (CID 114291581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).