3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole

C16H12N4O — CID 46990735

IUPAC3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole
SMILESc1ccc(-c2n[nH]c(Cc3noc4ccccc34)n2)cc1
InChIInChI=1S/C16H12N4O/c1-2-6-11(7-3-1)16-17-15(18-19-16)10-13-12-8-4-5-9-14(12)21-20-13/h1-9H,10H2,(H,17,18,19)
InChIKeyKPNXUWDHSJJZHK-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.20
Rot. Bonds3

About 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole

3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole (PubChem CID 46990735) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole
PubChem CID46990735
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole
SMILESc1ccc(-c2n[nH]c(Cc3noc4ccccc34)n2)cc1
InChIInChI=1S/C16H12N4O/c1-2-6-11(7-3-1)16-17-15(18-19-16)10-13-12-8-4-5-9-14(12)21-20-13/h1-9H,10H2,(H,17,18,19)
InChIKeyKPNXUWDHSJJZHK-UHFFFAOYSA-N
XLogP3.20
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 61354179
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
2-(1,2-benzoxazol-3-yl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 49423848
3-[(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)methyl]-1,2-benzoxazole
CID 42644670
3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
CID 50960134
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
3-(bromomethyl)-1,2-benzoxazole
CID 3499189
5-[(2S)-oxolan-2-yl]-3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,4-oxadiazole
CID 167887821
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
3-[(4-methoxyphenyl)methyl]-1,2-benzoxazole
CID 91419468

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole?
The IUPAC name of 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole (CID 46990735) is 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole is c1ccc(-c2n[nH]c(Cc3noc4ccccc34)n2)cc1.
What is the InChIKey of 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole?
The InChIKey is KPNXUWDHSJJZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-2-6-11(7-3-1)16-17-15(18-19-16)10-13-12-8-4-5-9-14(12)21-20-13/h1-9H,10H2,(H,17,18,19).
What are the key properties of 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole?
3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole has a molecular weight of 276.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-benzoxazole is sourced from PubChem (CID 46990735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).