3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide

C9H17N5O — CID 60911253

IUPAC3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide
SMILESCC(NC(=O)CC(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C9H17N5O/c1-6(8-11-13-14-12-8)10-7(15)5-9(2,3)4/h6H,5H2,1-4H3,(H,10,15)(H,11,12,13,14)
InChIKeyYBIGXDTXSOVXKR-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.81
Rot. Bonds3

About 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide

3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide (PubChem CID 60911253) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide
PubChem CID60911253
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide
SMILESCC(NC(=O)CC(C)(C)C)c1nn[nH]n1
InChIInChI=1S/C9H17N5O/c1-6(8-11-13-14-12-8)10-7(15)5-9(2,3)4/h6H,5H2,1-4H3,(H,10,15)(H,11,12,13,14)
InChIKeyYBIGXDTXSOVXKR-UHFFFAOYSA-N
XLogP0.81
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide (CID 60911253) is 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide is CC(NC(=O)CC(C)(C)C)c1nn[nH]n1.
What is the InChIKey of 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide?
The InChIKey is YBIGXDTXSOVXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-6(8-11-13-14-12-8)10-7(15)5-9(2,3)4/h6H,5H2,1-4H3,(H,10,15)(H,11,12,13,14).
What are the key properties of 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide?
3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide has a molecular weight of 211.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[1-(2H-tetrazol-5-yl)ethyl]butanamide is sourced from PubChem (CID 60911253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).