5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole

C15H13N3O — CID 44516316

IUPAC5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole
SMILESCc1nc(-c2ccc(Oc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C15H13N3O/c1-11-16-15(18-17-11)12-7-9-14(10-8-12)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17,18)
InChIKeyUJJFNTCMKZOBFH-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.57
Rot. Bonds3

About 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole

5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole (PubChem CID 44516316) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole
PubChem CID44516316
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole
SMILESCc1nc(-c2ccc(Oc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C15H13N3O/c1-11-16-15(18-17-11)12-7-9-14(10-8-12)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17,18)
InChIKeyUJJFNTCMKZOBFH-UHFFFAOYSA-N
XLogP3.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole (CID 44516316) is 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole is Cc1nc(-c2ccc(Oc3ccccc3)cc2)n[nH]1.
What is the InChIKey of 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is UJJFNTCMKZOBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-11-16-15(18-17-11)12-7-9-14(10-8-12)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17,18).
What are the key properties of 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole?
5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 251.29 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-phenoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 44516316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).