1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile

C8H10N4O — CID 21498944

IUPAC1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C2CCCCO2)n1
InChIInChI=1S/C8H10N4O/c9-5-7-10-6-12(11-7)8-3-1-2-4-13-8/h6,8H,1-4H2
InChIKeyZBJDITSTTJNTLF-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.85
Rot. Bonds1

About 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile

1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 21498944) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID21498944
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C2CCCCO2)n1
InChIInChI=1S/C8H10N4O/c9-5-7-10-6-12(11-7)8-3-1-2-4-13-8/h6,8H,1-4H2
InChIKeyZBJDITSTTJNTLF-UHFFFAOYSA-N
XLogP0.85
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile (CID 21498944) is 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(C2CCCCO2)n1.
What is the InChIKey of 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is ZBJDITSTTJNTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c9-5-7-10-6-12(11-7)8-3-1-2-4-13-8/h6,8H,1-4H2.
What are the key properties of 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile?
1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 21498944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).