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

C8H14N4O — CID 55029175

IUPAC2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCC(C)(C)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H14N4O/c1-8(2,3)7(13)9-4-6-10-5-11-12-6/h5H,4H2,1-3H3,(H,9,13)(H,10,11,12)
InChIKeyIETSUEUUUDVCPP-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.47
Rot. Bonds2

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

2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 55029175) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID55029175
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCC(C)(C)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C8H14N4O/c1-8(2,3)7(13)9-4-6-10-5-11-12-6/h5H,4H2,1-3H3,(H,9,13)(H,10,11,12)
InChIKeyIETSUEUUUDVCPP-UHFFFAOYSA-N
XLogP0.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.47
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)propanamide?
The IUPAC name of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 55029175) is 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is CC(C)(C)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is IETSUEUUUDVCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-8(2,3)7(13)9-4-6-10-5-11-12-6/h5H,4H2,1-3H3,(H,9,13)(H,10,11,12).
What are the key properties of 2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 182.23 g/mol, XLogP of 0.47, 2 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)propanamide is sourced from PubChem (CID 55029175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).