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

C17H13F2N7O — CID 162722502

IUPAC3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1
InChIInChI=1S/C17H13F2N7O/c18-14(19)17-23-22-16(27-17)11-6-4-10(5-7-11)9-26-24-15(21-25-26)12-2-1-3-13(20)8-12/h1-8,14H,9,20H2
InChIKeyNKHKYIOOPZPJMJ-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.96
Rot. Bonds5

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

3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline (PubChem CID 162722502) has the molecular formula C17H13F2N7O and a molecular weight of 369.34 g/mol. Its IUPAC name is 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline
PubChem CID162722502
Molecular FormulaC17H13F2N7O
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline
SMILESNc1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1
InChIInChI=1S/C17H13F2N7O/c18-14(19)17-23-22-16(27-17)11-6-4-10(5-7-11)9-26-24-15(21-25-26)12-2-1-3-13(20)8-12/h1-8,14H,9,20H2
InChIKeyNKHKYIOOPZPJMJ-UHFFFAOYSA-N
XLogP2.96
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline (CID 162722502) is 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline is Nc1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1.
What is the InChIKey of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline?
The InChIKey is NKHKYIOOPZPJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N7O/c18-14(19)17-23-22-16(27-17)11-6-4-10(5-7-11)9-26-24-15(21-25-26)12-2-1-3-13(20)8-12/h1-8,14H,9,20H2.
What are the key properties of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline?
3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline has a molecular weight of 369.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 162722502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).