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

C7H6N6O — CID 60709676

IUPAC1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1nc(Cn2cnc(C#N)n2)no1
InChIInChI=1S/C7H6N6O/c1-5-10-7(12-14-5)3-13-4-9-6(2-8)11-13/h4H,3H2,1H3
InChIKeyPBKGHLYHEZVVLL-UHFFFAOYSA-N
MW190.17 g/mol
LogP-0.11
Rot. Bonds2

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

1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 60709676) has the molecular formula C7H6N6O and a molecular weight of 190.17 g/mol. Its IUPAC name is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID60709676
Molecular FormulaC7H6N6O
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1nc(Cn2cnc(C#N)n2)no1
InChIInChI=1S/C7H6N6O/c1-5-10-7(12-14-5)3-13-4-9-6(2-8)11-13/h4H,3H2,1H3
InChIKeyPBKGHLYHEZVVLL-UHFFFAOYSA-N
XLogP-0.11
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 60709676) is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile is Cc1nc(Cn2cnc(C#N)n2)no1.
What is the InChIKey of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is PBKGHLYHEZVVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6O/c1-5-10-7(12-14-5)3-13-4-9-6(2-8)11-13/h4H,3H2,1H3.
What are the key properties of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 190.17 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 60709676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).