N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine

C22H17N5O — CID 57412009

IUPACN-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1ccc(C(c2ccc(Nc3nc4ccccc4o3)cc2)n2cnnc2)cc1
InChIInChI=1S/C22H17N5O/c1-2-6-16(7-3-1)21(27-14-23-24-15-27)17-10-12-18(13-11-17)25-22-26-19-8-4-5-9-20(19)28-22/h1-15,21H,(H,25,26)
InChIKeyARWCHMOSESFXRO-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.80
Rot. Bonds5

About N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine

N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine (PubChem CID 57412009) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine
PubChem CID57412009
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC NameN-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1ccc(C(c2ccc(Nc3nc4ccccc4o3)cc2)n2cnnc2)cc1
InChIInChI=1S/C22H17N5O/c1-2-6-16(7-3-1)21(27-14-23-24-15-27)17-10-12-18(13-11-17)25-22-26-19-8-4-5-9-20(19)28-22/h1-15,21H,(H,25,26)
InChIKeyARWCHMOSESFXRO-UHFFFAOYSA-N
XLogP4.80
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine (CID 57412009) is N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine is c1ccc(C(c2ccc(Nc3nc4ccccc4o3)cc2)n2cnnc2)cc1.
What is the InChIKey of N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is ARWCHMOSESFXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-2-6-16(7-3-1)21(27-14-23-24-15-27)17-10-12-18(13-11-17)25-22-26-19-8-4-5-9-20(19)28-22/h1-15,21H,(H,25,26).
What are the key properties of N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine?
N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 367.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[phenyl(1,2,4-triazol-4-yl)methyl]phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 57412009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).