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

C16H20N6O — CID 75477635

IUPAC5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(CNc2nnc(C(C)(C)C)o2)ccc1-n1cncn1
InChIInChI=1S/C16H20N6O/c1-11-7-12(5-6-13(11)22-10-17-9-19-22)8-18-15-21-20-14(23-15)16(2,3)4/h5-7,9-10H,8H2,1-4H3,(H,18,21)
InChIKeyVXVXFXKLQUCMCT-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.87
Rot. Bonds4

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

5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 75477635) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
PubChem CID75477635
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(CNc2nnc(C(C)(C)C)o2)ccc1-n1cncn1
InChIInChI=1S/C16H20N6O/c1-11-7-12(5-6-13(11)22-10-17-9-19-22)8-18-15-21-20-14(23-15)16(2,3)4/h5-7,9-10H,8H2,1-4H3,(H,18,21)
InChIKeyVXVXFXKLQUCMCT-UHFFFAOYSA-N
XLogP2.87
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine (CID 75477635) is 5-tert-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-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine is Cc1cc(CNc2nnc(C(C)(C)C)o2)ccc1-n1cncn1.
What is the InChIKey of 5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is VXVXFXKLQUCMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-11-7-12(5-6-13(11)22-10-17-9-19-22)8-18-15-21-20-14(23-15)16(2,3)4/h5-7,9-10H,8H2,1-4H3,(H,18,21).
What are the key properties of 5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
5-tert-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 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 75477635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).