5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine

C16H20N6O — CID 126772202

IUPAC5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
SMILESCCCCc1nnc(NCc2ccc(-n3cncn3)c(C)c2)o1
InChIInChI=1S/C16H20N6O/c1-3-4-5-15-20-21-16(23-15)18-9-13-6-7-14(12(2)8-13)22-11-17-10-19-22/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,21)
InChIKeyMYJDFQPKNIWDIG-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.91
Rot. Bonds7

About 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine

5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 126772202) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
PubChem CID126772202
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
SMILESCCCCc1nnc(NCc2ccc(-n3cncn3)c(C)c2)o1
InChIInChI=1S/C16H20N6O/c1-3-4-5-15-20-21-16(23-15)18-9-13-6-7-14(12(2)8-13)22-11-17-10-19-22/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,21)
InChIKeyMYJDFQPKNIWDIG-UHFFFAOYSA-N
XLogP2.91
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine (CID 126772202) is 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine is CCCCc1nnc(NCc2ccc(-n3cncn3)c(C)c2)o1.
What is the InChIKey of 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is MYJDFQPKNIWDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-3-4-5-15-20-21-16(23-15)18-9-13-6-7-14(12(2)8-13)22-11-17-10-19-22/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,21).
What are the key properties of 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 312.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 126772202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).