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

C18H17N7O — CID 47064018

IUPAC2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline
SMILESCc1ccc(-n2cnnn2)cc1NCc1nc(-c2ccccc2C)no1
InChIInChI=1S/C18H17N7O/c1-12-5-3-4-6-15(12)18-21-17(26-22-18)10-19-16-9-14(8-7-13(16)2)25-11-20-23-24-25/h3-9,11,19H,10H2,1-2H3
InChIKeySGGUNUIHRAITRU-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.94
Rot. Bonds5

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

2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline (PubChem CID 47064018) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline.

Molecular Properties

Compound Name2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline
PubChem CID47064018
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline
SMILESCc1ccc(-n2cnnn2)cc1NCc1nc(-c2ccccc2C)no1
InChIInChI=1S/C18H17N7O/c1-12-5-3-4-6-15(12)18-21-17(26-22-18)10-19-16-9-14(8-7-13(16)2)25-11-20-23-24-25/h3-9,11,19H,10H2,1-2H3
InChIKeySGGUNUIHRAITRU-UHFFFAOYSA-N
XLogP2.94
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline?
The IUPAC name of 2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline (CID 47064018) is 2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline.
What is the SMILES notation for 2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline?
The canonical SMILES for 2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline is Cc1ccc(-n2cnnn2)cc1NCc1nc(-c2ccccc2C)no1.
What is the InChIKey of 2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline?
The InChIKey is SGGUNUIHRAITRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-12-5-3-4-6-15(12)18-21-17(26-22-18)10-19-16-9-14(8-7-13(16)2)25-11-20-23-24-25/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline?
2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline has a molecular weight of 347.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(tetrazol-1-yl)aniline is sourced from PubChem (CID 47064018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).