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

C12H17N5O2 — CID 64517690

IUPAC4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
SMILESCc1nc(CN(C)C(=O)C2(C#N)CCOCC2)n[nH]1
InChIInChI=1S/C12H17N5O2/c1-9-14-10(16-15-9)7-17(2)11(18)12(8-13)3-5-19-6-4-12/h3-7H2,1-2H3,(H,14,15,16)
InChIKeyWWPMKOPFWMWJNM-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.39
Rot. Bonds3

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

4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide (PubChem CID 64517690) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
PubChem CID64517690
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide
SMILESCc1nc(CN(C)C(=O)C2(C#N)CCOCC2)n[nH]1
InChIInChI=1S/C12H17N5O2/c1-9-14-10(16-15-9)7-17(2)11(18)12(8-13)3-5-19-6-4-12/h3-7H2,1-2H3,(H,14,15,16)
InChIKeyWWPMKOPFWMWJNM-UHFFFAOYSA-N
XLogP0.39
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.39
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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide (CID 64517690) is 4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide is Cc1nc(CN(C)C(=O)C2(C#N)CCOCC2)n[nH]1.
What is the InChIKey of 4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide?
The InChIKey is WWPMKOPFWMWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-9-14-10(16-15-9)7-17(2)11(18)12(8-13)3-5-19-6-4-12/h3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide?
4-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 0.39, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 64517690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).