N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine

C15H14ClFN6O2 — CID 167874498

IUPACN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(-n2cc(CNc3nnc(C4CCCO4)o3)nn2)cc1Cl
InChIInChI=1S/C15H14ClFN6O2/c16-11-6-10(3-4-12(11)17)23-8-9(19-22-23)7-18-15-21-20-14(25-15)13-2-1-5-24-13/h3-4,6,8,13H,1-2,5,7H2,(H,18,21)
InChIKeyBLERVTSXIZVVOC-UHFFFAOYSA-N
MW364.77 g/mol
LogP2.91
Rot. Bonds5

About N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine

N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 167874498) has the molecular formula C15H14ClFN6O2 and a molecular weight of 364.77 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine
PubChem CID167874498
Molecular FormulaC15H14ClFN6O2
Molecular Weight364.77 g/mol
Exact Mass364.09
IUPAC NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(-n2cc(CNc3nnc(C4CCCO4)o3)nn2)cc1Cl
InChIInChI=1S/C15H14ClFN6O2/c16-11-6-10(3-4-12(11)17)23-8-9(19-22-23)7-18-15-21-20-14(25-15)13-2-1-5-24-13/h3-4,6,8,13H,1-2,5,7H2,(H,18,21)
InChIKeyBLERVTSXIZVVOC-UHFFFAOYSA-N
XLogP2.91
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine (CID 167874498) is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine is Fc1ccc(-n2cc(CNc3nnc(C4CCCO4)o3)nn2)cc1Cl.
What is the InChIKey of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is BLERVTSXIZVVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN6O2/c16-11-6-10(3-4-12(11)17)23-8-9(19-22-23)7-18-15-21-20-14(25-15)13-2-1-5-24-13/h3-4,6,8,13H,1-2,5,7H2,(H,18,21).
What are the key properties of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine?
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 364.77 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 167874498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).