4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide

C11H15N5O2 — CID 64518659

IUPAC4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1(C#N)CCOCC1
InChIInChI=1S/C11H15N5O2/c1-16(6-9-13-8-14-15-9)10(17)11(7-12)2-4-18-5-3-11/h8H,2-6H2,1H3,(H,13,14,15)
InChIKeyXVVDMBJPNVBSBI-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.08
Rot. Bonds3

About 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide

4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide (PubChem CID 64518659) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
PubChem CID64518659
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide
SMILESCN(Cc1ncn[nH]1)C(=O)C1(C#N)CCOCC1
InChIInChI=1S/C11H15N5O2/c1-16(6-9-13-8-14-15-9)10(17)11(7-12)2-4-18-5-3-11/h8H,2-6H2,1H3,(H,13,14,15)
InChIKeyXVVDMBJPNVBSBI-UHFFFAOYSA-N
XLogP0.08
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide (CID 64518659) is 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide is CN(Cc1ncn[nH]1)C(=O)C1(C#N)CCOCC1.
What is the InChIKey of 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide?
The InChIKey is XVVDMBJPNVBSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-16(6-9-13-8-14-15-9)10(17)11(7-12)2-4-18-5-3-11/h8H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide?
4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide has a molecular weight of 249.27 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxane-4-carboxamide is sourced from PubChem (CID 64518659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).