1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile

C9H10N6O — CID 47394253

IUPAC1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCc1nc(Cn2cnc(C#N)n2)no1
InChIInChI=1S/C9H10N6O/c1-2-3-9-12-8(14-16-9)5-15-6-11-7(4-10)13-15/h6H,2-3,5H2,1H3
InChIKeyOSEKNSHAILDTRO-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.53
Rot. Bonds4

About 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 47394253) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID47394253
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCc1nc(Cn2cnc(C#N)n2)no1
InChIInChI=1S/C9H10N6O/c1-2-3-9-12-8(14-16-9)5-15-6-11-7(4-10)13-15/h6H,2-3,5H2,1H3
InChIKeyOSEKNSHAILDTRO-UHFFFAOYSA-N
XLogP0.53
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 47394253) is 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile is CCCc1nc(Cn2cnc(C#N)n2)no1.
What is the InChIKey of 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is OSEKNSHAILDTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c1-2-3-9-12-8(14-16-9)5-15-6-11-7(4-10)13-15/h6H,2-3,5H2,1H3.
What are the key properties of 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 218.22 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 47394253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).