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

C11H15N5O2 — CID 62118480

IUPAC4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
SMILESCn1cnnc1CNC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C11H15N5O2/c1-16-8-14-15-9(16)6-13-10(17)11(7-12)2-4-18-5-3-11/h8H,2-6H2,1H3,(H,13,17)
InChIKeyNQXFNJPRRMYEGF-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.25
Rot. Bonds3

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

4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide (PubChem CID 62118480) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
PubChem CID62118480
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
SMILESCn1cnnc1CNC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C11H15N5O2/c1-16-8-14-15-9(16)6-13-10(17)11(7-12)2-4-18-5-3-11/h8H,2-6H2,1H3,(H,13,17)
InChIKeyNQXFNJPRRMYEGF-UHFFFAOYSA-N
XLogP-0.25
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide (CID 62118480) is 4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide is Cn1cnnc1CNC(=O)C1(C#N)CCOCC1.
What is the InChIKey of 4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide?
The InChIKey is NQXFNJPRRMYEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-16-8-14-15-9(16)6-13-10(17)11(7-12)2-4-18-5-3-11/h8H,2-6H2,1H3,(H,13,17).
What are the key properties of 4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide?
4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide has a molecular weight of 249.27 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 62118480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).