propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate

C14H23N5O3 — CID 94942798

IUPACpropan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(CC(=O)N2CCCCCC2)c1N
InChIInChI=1S/C14H23N5O3/c1-10(2)22-14(21)12-13(15)19(17-16-12)9-11(20)18-7-5-3-4-6-8-18/h10H,3-9,15H2,1-2H3
InChIKeyRHAGITXZBJCYRQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.83
Rot. Bonds4

About propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate

propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 94942798) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate
PubChem CID94942798
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Namepropan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate
SMILESCC(C)OC(=O)c1nnn(CC(=O)N2CCCCCC2)c1N
InChIInChI=1S/C14H23N5O3/c1-10(2)22-14(21)12-13(15)19(17-16-12)9-11(20)18-7-5-3-4-6-8-18/h10H,3-9,15H2,1-2H3
InChIKeyRHAGITXZBJCYRQ-UHFFFAOYSA-N
XLogP0.83
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate
CID 82202749
1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62056116
2-(4-acetyl-5-methyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 82202534
propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate
CID 82208970
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105641
2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111797
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081
propan-2-yl 5-amino-1-(1-oxo-1-propan-2-yloxybutan-2-yl)triazole-4-carboxylate
CID 82202921
2-(4-acetyl-5-phenyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 94942791
5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121400
propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate
CID 82209134

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate (CID 94942798) is propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate is CC(C)OC(=O)c1nnn(CC(=O)N2CCCCCC2)c1N.
What is the InChIKey of propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is RHAGITXZBJCYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-10(2)22-14(21)12-13(15)19(17-16-12)9-11(20)18-7-5-3-4-6-8-18/h10H,3-9,15H2,1-2H3.
What are the key properties of propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate?
propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 94942798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).