2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole

C15H10ClN5O — CID 127031996

IUPAC2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1
InChIInChI=1S/C15H10ClN5O/c16-11-5-3-4-10(8-11)15-19-18-14(22-15)9-21-13-7-2-1-6-12(13)17-20-21/h1-8H,9H2
InChIKeyAGWZVRONIZYXLI-UHFFFAOYSA-N
MW311.73 g/mol
LogP3.18
Rot. Bonds3

About 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole

2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 127031996) has the molecular formula C15H10ClN5O and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
PubChem CID127031996
Molecular FormulaC15H10ClN5O
Molecular Weight311.73 g/mol
Exact Mass311.06
IUPAC Name2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1
InChIInChI=1S/C15H10ClN5O/c16-11-5-3-4-10(8-11)15-19-18-14(22-15)9-21-13-7-2-1-6-12(13)17-20-21/h1-8H,9H2
InChIKeyAGWZVRONIZYXLI-UHFFFAOYSA-N
XLogP3.18
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole (CID 127031996) is 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole is Clc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is AGWZVRONIZYXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O/c16-11-5-3-4-10(8-11)15-19-18-14(22-15)9-21-13-7-2-1-6-12(13)17-20-21/h1-8H,9H2.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole?
2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 311.73 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 127031996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).