N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine

C16H9FN6O2 — CID 176936371

IUPACN-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine
SMILESFc1ccc2oc(Nc3nc4cc(-c5ncn[nH]5)ccc4o3)nc2c1
InChIInChI=1S/C16H9FN6O2/c17-9-2-4-13-11(6-9)21-16(25-13)22-15-20-10-5-8(1-3-12(10)24-15)14-18-7-19-23-14/h1-7H,(H,18,19,23)(H,20,21,22)
InChIKeyUAOCTBMUVSBDIF-UHFFFAOYSA-N
MW336.29 g/mol
LogP3.64
Rot. Bonds3

About N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine

N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine (PubChem CID 176936371) has the molecular formula C16H9FN6O2 and a molecular weight of 336.29 g/mol. Its IUPAC name is N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine
PubChem CID176936371
Molecular FormulaC16H9FN6O2
Molecular Weight336.29 g/mol
Exact Mass336.08
IUPAC NameN-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine
SMILESFc1ccc2oc(Nc3nc4cc(-c5ncn[nH]5)ccc4o3)nc2c1
InChIInChI=1S/C16H9FN6O2/c17-9-2-4-13-11(6-9)21-16(25-13)22-15-20-10-5-8(1-3-12(10)24-15)14-18-7-19-23-14/h1-7H,(H,18,19,23)(H,20,21,22)
InChIKeyUAOCTBMUVSBDIF-UHFFFAOYSA-N
XLogP3.64
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine (CID 176936371) is N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine is Fc1ccc2oc(Nc3nc4cc(-c5ncn[nH]5)ccc4o3)nc2c1.
What is the InChIKey of N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine?
The InChIKey is UAOCTBMUVSBDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN6O2/c17-9-2-4-13-11(6-9)21-16(25-13)22-15-20-10-5-8(1-3-12(10)24-15)14-18-7-19-23-14/h1-7H,(H,18,19,23)(H,20,21,22).
What are the key properties of N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine?
N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine has a molecular weight of 336.29 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-benzoxazol-2-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 176936371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).