methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate

C16H13N3O2 — CID 22934566

IUPACmethyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-16(20)13-9-7-12(8-10-13)15-17-14(18-19-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,19)
InChIKeyGXQHPYFESGSNKY-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.93
Rot. Bonds3

About methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate

methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate (PubChem CID 22934566) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate
PubChem CID22934566
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Namemethyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-16(20)13-9-7-12(8-10-13)15-17-14(18-19-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,19)
InChIKeyGXQHPYFESGSNKY-UHFFFAOYSA-N
XLogP2.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate?
The IUPAC name of methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate (CID 22934566) is methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate.
What is the SMILES notation for methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate?
The canonical SMILES for methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate is COC(=O)c1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate?
The InChIKey is GXQHPYFESGSNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-21-16(20)13-9-7-12(8-10-13)15-17-14(18-19-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18,19).
What are the key properties of methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate?
methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate has a molecular weight of 279.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzoate is sourced from PubChem (CID 22934566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).