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

C10H13N5O2 — CID 80709863

IUPAC4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide
SMILESCn1ncnc1NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C10H13N5O2/c1-15-9(12-7-13-15)14-8(16)10(6-11)2-4-17-5-3-10/h7H,2-5H2,1H3,(H,12,13,14,16)
InChIKeyDTBVOXRNAPQHTF-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.07
Rot. Bonds2

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

4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide (PubChem CID 80709863) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide
PubChem CID80709863
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide
SMILESCn1ncnc1NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C10H13N5O2/c1-15-9(12-7-13-15)14-8(16)10(6-11)2-4-17-5-3-10/h7H,2-5H2,1H3,(H,12,13,14,16)
InChIKeyDTBVOXRNAPQHTF-UHFFFAOYSA-N
XLogP0.07
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide (CID 80709863) is 4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide is Cn1ncnc1NC(=O)C1(C#N)CCOCC1.
What is the InChIKey of 4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide?
The InChIKey is DTBVOXRNAPQHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-15-9(12-7-13-15)14-8(16)10(6-11)2-4-17-5-3-10/h7H,2-5H2,1H3,(H,12,13,14,16).
What are the key properties of 4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide?
4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide has a molecular weight of 235.25 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-methyl-1,2,4-triazol-3-yl)oxane-4-carboxamide is sourced from PubChem (CID 80709863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).