3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide

C12H22N4O — CID 54885371

IUPAC3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
SMILESCC(CC(=O)NCc1ncn[nH]1)CC(C)(C)C
InChIInChI=1S/C12H22N4O/c1-9(6-12(2,3)4)5-11(17)13-7-10-14-8-15-16-10/h8-9H,5-7H2,1-4H3,(H,13,17)(H,14,15,16)
InChIKeyWQXXJDYOYHQKRF-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.88
Rot. Bonds5

About 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide

3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide (PubChem CID 54885371) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide.

Molecular Properties

Compound Name3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
PubChem CID54885371
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
SMILESCC(CC(=O)NCc1ncn[nH]1)CC(C)(C)C
InChIInChI=1S/C12H22N4O/c1-9(6-12(2,3)4)5-11(17)13-7-10-14-8-15-16-10/h8-9H,5-7H2,1-4H3,(H,13,17)(H,14,15,16)
InChIKeyWQXXJDYOYHQKRF-UHFFFAOYSA-N
XLogP1.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide?
The IUPAC name of 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide (CID 54885371) is 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide.
What is the SMILES notation for 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide?
The canonical SMILES for 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide is CC(CC(=O)NCc1ncn[nH]1)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide?
The InChIKey is WQXXJDYOYHQKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(6-12(2,3)4)5-11(17)13-7-10-14-8-15-16-10/h8-9H,5-7H2,1-4H3,(H,13,17)(H,14,15,16).
What are the key properties of 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide?
3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide has a molecular weight of 238.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide is sourced from PubChem (CID 54885371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).