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

C9H16N4O — CID 62677106

IUPAC2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCCC(C)(C)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H16N4O/c1-4-9(2,3)8(14)10-5-7-11-6-12-13-7/h6H,4-5H2,1-3H3,(H,10,14)(H,11,12,13)
InChIKeyVSIJXRMDWPCOHR-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.86
Rot. Bonds4

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

2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (PubChem CID 62677106) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
PubChem CID62677106
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCCC(C)(C)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H16N4O/c1-4-9(2,3)8(14)10-5-7-11-6-12-13-7/h6H,4-5H2,1-3H3,(H,10,14)(H,11,12,13)
InChIKeyVSIJXRMDWPCOHR-UHFFFAOYSA-N
XLogP0.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The IUPAC name of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (CID 62677106) is 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.
What is the SMILES notation for 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The canonical SMILES for 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is CCC(C)(C)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The InChIKey is VSIJXRMDWPCOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-4-9(2,3)8(14)10-5-7-11-6-12-13-7/h6H,4-5H2,1-3H3,(H,10,14)(H,11,12,13).
What are the key properties of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide has a molecular weight of 196.25 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is sourced from PubChem (CID 62677106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).