methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate

C14H15N3O3 — CID 44604341

IUPACmethyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(=O)CCc2ccccc2)n1
InChIInChI=1S/C14H15N3O3/c1-20-14(19)13-15-10-17(16-13)9-12(18)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyAKLPDFDXOALUEM-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.27
Rot. Bonds6

About methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate

methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate (PubChem CID 44604341) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
PubChem CID44604341
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namemethyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(=O)CCc2ccccc2)n1
InChIInChI=1S/C14H15N3O3/c1-20-14(19)13-15-10-17(16-13)9-12(18)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyAKLPDFDXOALUEM-UHFFFAOYSA-N
XLogP1.27
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
1-(3-methylperoxysulfanyl-1,2,4-triazol-1-yl)-4-phenylbutan-2-one
CID 57339888
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925160
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
CID 78925163
4-phenyl-1-(tetrazol-1-yl)butan-2-one
CID 25141638
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25141499
methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725
methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925205
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 166457080

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate (CID 44604341) is methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC(=O)CCc2ccccc2)n1.
What is the InChIKey of methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is AKLPDFDXOALUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-20-14(19)13-15-10-17(16-13)9-12(18)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 44604341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).