4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine

C17H12ClN7O — CID 149475224

IUPAC4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine
SMILESNc1nc(Cc2ccccc2)nc(-c2noc(-c3ncccc3Cl)n2)n1
InChIInChI=1S/C17H12ClN7O/c18-11-7-4-8-20-13(11)16-23-15(25-26-16)14-21-12(22-17(19)24-14)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,19,21,22,24)
InChIKeyZCDQGSRTJKKKAL-UHFFFAOYSA-N
MW365.78 g/mol
LogP2.81
Rot. Bonds4

About 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine

4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine (PubChem CID 149475224) has the molecular formula C17H12ClN7O and a molecular weight of 365.78 g/mol. Its IUPAC name is 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine
PubChem CID149475224
Molecular FormulaC17H12ClN7O
Molecular Weight365.78 g/mol
Exact Mass365.08
IUPAC Name4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine
SMILESNc1nc(Cc2ccccc2)nc(-c2noc(-c3ncccc3Cl)n2)n1
InChIInChI=1S/C17H12ClN7O/c18-11-7-4-8-20-13(11)16-23-15(25-26-16)14-21-12(22-17(19)24-14)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,19,21,22,24)
InChIKeyZCDQGSRTJKKKAL-UHFFFAOYSA-N
XLogP2.81
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine (CID 149475224) is 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine is Nc1nc(Cc2ccccc2)nc(-c2noc(-c3ncccc3Cl)n2)n1.
What is the InChIKey of 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine?
The InChIKey is ZCDQGSRTJKKKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN7O/c18-11-7-4-8-20-13(11)16-23-15(25-26-16)14-21-12(22-17(19)24-14)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,19,21,22,24).
What are the key properties of 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine?
4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine has a molecular weight of 365.78 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-[5-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 149475224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).