benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate

C14H16N4O3 — CID 103114532

IUPACbenzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)nnn1CCC(N)=O
InChIInChI=1S/C14H16N4O3/c1-10-13(16-17-18(10)8-7-12(15)19)14(20)21-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,15,19)
InChIKeyAELMPBAUJUJYSJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.82
Rot. Bonds6

About benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate

benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate (PubChem CID 103114532) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate
PubChem CID103114532
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namebenzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)nnn1CCC(N)=O
InChIInChI=1S/C14H16N4O3/c1-10-13(16-17-18(10)8-7-12(15)19)14(20)21-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,15,19)
InChIKeyAELMPBAUJUJYSJ-UHFFFAOYSA-N
XLogP0.82
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 1-(2-hydroxyethyl)-5-methyltriazole-4-carboxylate
CID 103114564
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
prop-2-enyl 5-methyl-1-(2-phenoxyethyl)triazole-4-carboxylate
CID 103114410
prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate
CID 103114427
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
CID 103106922
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate
CID 121281539

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate (CID 103114532) is benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCc2ccccc2)nnn1CCC(N)=O.
What is the InChIKey of benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate?
The InChIKey is AELMPBAUJUJYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-13(16-17-18(10)8-7-12(15)19)14(20)21-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,15,19).
What are the key properties of benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate?
benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103114532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).