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

C12H17N5O2 — CID 62119215

IUPAC4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
SMILESCC(NC(=O)C1(C#N)CCOCC1)c1nncn1C
InChIInChI=1S/C12H17N5O2/c1-9(10-16-14-8-17(10)2)15-11(18)12(7-13)3-5-19-6-4-12/h8-9H,3-6H2,1-2H3,(H,15,18)
InChIKeyXDAYYQMPWIGMNM-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.31
Rot. Bonds3

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

4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide (PubChem CID 62119215) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
PubChem CID62119215
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
SMILESCC(NC(=O)C1(C#N)CCOCC1)c1nncn1C
InChIInChI=1S/C12H17N5O2/c1-9(10-16-14-8-17(10)2)15-11(18)12(7-13)3-5-19-6-4-12/h8-9H,3-6H2,1-2H3,(H,15,18)
InChIKeyXDAYYQMPWIGMNM-UHFFFAOYSA-N
XLogP0.31
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide (CID 62119215) is 4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide is CC(NC(=O)C1(C#N)CCOCC1)c1nncn1C.
What is the InChIKey of 4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The InChIKey is XDAYYQMPWIGMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-9(10-16-14-8-17(10)2)15-11(18)12(7-13)3-5-19-6-4-12/h8-9H,3-6H2,1-2H3,(H,15,18).
What are the key properties of 4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 62119215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).