methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate

C18H13N3O2 — CID 2805017

IUPACmethyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate
SMILESC#Cc1cccc(-n2nnc(C(=O)OC)c2-c2ccccc2)c1
InChIInChI=1S/C18H13N3O2/c1-3-13-8-7-11-15(12-13)21-17(14-9-5-4-6-10-14)16(19-20-21)18(22)23-2/h1,4-12H,2H3
InChIKeyPPQOZJMGBOOJPS-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.70
Rot. Bonds3

About methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate

methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate (PubChem CID 2805017) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate
PubChem CID2805017
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Namemethyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate
SMILESC#Cc1cccc(-n2nnc(C(=O)OC)c2-c2ccccc2)c1
InChIInChI=1S/C18H13N3O2/c1-3-13-8-7-11-15(12-13)21-17(14-9-5-4-6-10-14)16(19-20-21)18(22)23-2/h1,4-12H,2H3
InChIKeyPPQOZJMGBOOJPS-UHFFFAOYSA-N
XLogP2.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate (CID 2805017) is methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate is C#Cc1cccc(-n2nnc(C(=O)OC)c2-c2ccccc2)c1.
What is the InChIKey of methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate?
The InChIKey is PPQOZJMGBOOJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-3-13-8-7-11-15(12-13)21-17(14-9-5-4-6-10-14)16(19-20-21)18(22)23-2/h1,4-12H,2H3.
What are the key properties of methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate?
methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-ethynylphenyl)-5-phenyltriazole-4-carboxylate is sourced from PubChem (CID 2805017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).