4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide

C17H26N6O2 — CID 91778168

IUPAC4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)C3(C#N)CCOCC3)C2)n1C
InChIInChI=1S/C17H26N6O2/c1-22(2)10-14-20-21-15(23(14)3)12-8-13(9-12)19-16(24)17(11-18)4-6-25-7-5-17/h12-13H,4-10H2,1-3H3,(H,19,24)
InChIKeyCRROBUWGDIUMGG-UHFFFAOYSA-N
MW346.44 g/mol
LogP0.56
Rot. Bonds5

About 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide

4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide (PubChem CID 91778168) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide
PubChem CID91778168
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)C3(C#N)CCOCC3)C2)n1C
InChIInChI=1S/C17H26N6O2/c1-22(2)10-14-20-21-15(23(14)3)12-8-13(9-12)19-16(24)17(11-18)4-6-25-7-5-17/h12-13H,4-10H2,1-3H3,(H,19,24)
InChIKeyCRROBUWGDIUMGG-UHFFFAOYSA-N
XLogP0.56
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide (CID 91778168) is 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide is CN(C)Cc1nnc(C2CC(NC(=O)C3(C#N)CCOCC3)C2)n1C.
What is the InChIKey of 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide?
The InChIKey is CRROBUWGDIUMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-22(2)10-14-20-21-15(23(14)3)12-8-13(9-12)19-16(24)17(11-18)4-6-25-7-5-17/h12-13H,4-10H2,1-3H3,(H,19,24).
What are the key properties of 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide?
4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide has a molecular weight of 346.44 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]oxane-4-carboxamide is sourced from PubChem (CID 91778168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).