2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole

C22H16N4O — CID 91673709

IUPAC2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESc1ccc(C(c2ccccc2)c2nc3ccc(-n4cnnc4)cc3o2)cc1
InChIInChI=1S/C22H16N4O/c1-3-7-16(8-4-1)21(17-9-5-2-6-10-17)22-25-19-12-11-18(13-20(19)27-22)26-14-23-24-15-26/h1-15,21H
InChIKeyKBHGZSFCFCPJGL-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.59
Rot. Bonds4

About 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole

2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole (PubChem CID 91673709) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
PubChem CID91673709
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
SMILESc1ccc(C(c2ccccc2)c2nc3ccc(-n4cnnc4)cc3o2)cc1
InChIInChI=1S/C22H16N4O/c1-3-7-16(8-4-1)21(17-9-5-2-6-10-17)22-25-19-12-11-18(13-20(19)27-22)26-14-23-24-15-26/h1-15,21H
InChIKeyKBHGZSFCFCPJGL-UHFFFAOYSA-N
XLogP4.59
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole (CID 91673709) is 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole is c1ccc(C(c2ccccc2)c2nc3ccc(-n4cnnc4)cc3o2)cc1.
What is the InChIKey of 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
The InChIKey is KBHGZSFCFCPJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c1-3-7-16(8-4-1)21(17-9-5-2-6-10-17)22-25-19-12-11-18(13-20(19)27-22)26-14-23-24-15-26/h1-15,21H.
What are the key properties of 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole?
2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole has a molecular weight of 352.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 91673709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).