4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline

C17H21N7O — CID 71972936

IUPAC4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESCC(C)Cc1nc(CNc2ccc(-c3nnnn3C3CC3)cc2)no1
InChIInChI=1S/C17H21N7O/c1-11(2)9-16-19-15(21-25-16)10-18-13-5-3-12(4-6-13)17-20-22-23-24(17)14-7-8-14/h3-6,11,14,18H,7-10H2,1-2H3
InChIKeyXUMGVNWMYMZKHV-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.87
Rot. Bonds7

About 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline

4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline (PubChem CID 71972936) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
PubChem CID71972936
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESCC(C)Cc1nc(CNc2ccc(-c3nnnn3C3CC3)cc2)no1
InChIInChI=1S/C17H21N7O/c1-11(2)9-16-19-15(21-25-16)10-18-13-5-3-12(4-6-13)17-20-22-23-24(17)14-7-8-14/h3-6,11,14,18H,7-10H2,1-2H3
InChIKeyXUMGVNWMYMZKHV-UHFFFAOYSA-N
XLogP2.87
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline (CID 71972936) is 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The canonical SMILES for 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline is CC(C)Cc1nc(CNc2ccc(-c3nnnn3C3CC3)cc2)no1.
What is the InChIKey of 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The InChIKey is XUMGVNWMYMZKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-11(2)9-16-19-15(21-25-16)10-18-13-5-3-12(4-6-13)17-20-22-23-24(17)14-7-8-14/h3-6,11,14,18H,7-10H2,1-2H3.
What are the key properties of 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline has a molecular weight of 339.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyltetrazol-5-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]aniline is sourced from PubChem (CID 71972936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).