methyl 1-phenacyltriazole-4-carboxylate

C12H11N3O3 — CID 56771311

IUPACmethyl 1-phenacyltriazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)c2ccccc2)nn1
InChIInChI=1S/C12H11N3O3/c1-18-12(17)10-7-15(14-13-10)8-11(16)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyIZBCCGZZAIBOAG-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.95
Rot. Bonds4

About methyl 1-phenacyltriazole-4-carboxylate

methyl 1-phenacyltriazole-4-carboxylate (PubChem CID 56771311) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is methyl 1-phenacyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenacyltriazole-4-carboxylate
PubChem CID56771311
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Namemethyl 1-phenacyltriazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)c2ccccc2)nn1
InChIInChI=1S/C12H11N3O3/c1-18-12(17)10-7-15(14-13-10)8-11(16)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyIZBCCGZZAIBOAG-UHFFFAOYSA-N
XLogP0.95
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(3,5-difluorophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 56771333
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
methyl 1-[2-(4-acetamidoanilino)-2-oxoethyl]triazole-4-carboxylate
CID 122241471
2-[4-(4-hydroxyphenyl)triazol-1-yl]-1-phenylethanone
CID 175449434
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-(naphthalen-2-ylmethyl)triazole-4-carboxylate
CID 122241268
methyl 1-[2-(furan-2-ylmethylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103627033

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenacyltriazole-4-carboxylate?
The IUPAC name of methyl 1-phenacyltriazole-4-carboxylate (CID 56771311) is methyl 1-phenacyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-phenacyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-phenacyltriazole-4-carboxylate is COC(=O)c1cn(CC(=O)c2ccccc2)nn1.
What is the InChIKey of methyl 1-phenacyltriazole-4-carboxylate?
The InChIKey is IZBCCGZZAIBOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-12(17)10-7-15(14-13-10)8-11(16)9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 1-phenacyltriazole-4-carboxylate?
methyl 1-phenacyltriazole-4-carboxylate has a molecular weight of 245.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenacyltriazole-4-carboxylate is sourced from PubChem (CID 56771311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).