methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate

C10H9N3O2 — CID 654883

IUPACmethyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C10H9N3O2/c1-15-10(14)9-11-8(12-13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12,13)
InChIKeyFGKDFTNNBRZBLZ-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.26
Rot. Bonds2

About methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate

methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate (PubChem CID 654883) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate
PubChem CID654883
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Namemethyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C10H9N3O2/c1-15-10(14)9-11-8(12-13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12,13)
InChIKeyFGKDFTNNBRZBLZ-UHFFFAOYSA-N
XLogP1.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate (CID 654883) is methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is FGKDFTNNBRZBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-15-10(14)9-11-8(12-13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12,13).
What are the key properties of methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate?
methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 203.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 654883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).