methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate

C13H23N5O3 — CID 103118164

IUPACmethyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NC(C)C(C)C)c1CCN
InChIInChI=1S/C13H23N5O3/c1-8(2)9(3)15-11(19)7-18-10(5-6-14)12(16-17-18)13(20)21-4/h8-9H,5-7,14H2,1-4H3,(H,15,19)
InChIKeyWJNVAKKWORDXRK-UHFFFAOYSA-N
MW297.36 g/mol
LogP-0.27
Rot. Bonds7

About methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate

methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 103118164) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID103118164
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Namemethyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)NC(C)C(C)C)c1CCN
InChIInChI=1S/C13H23N5O3/c1-8(2)9(3)15-11(19)7-18-10(5-6-14)12(16-17-18)13(20)21-4/h8-9H,5-7,14H2,1-4H3,(H,15,19)
InChIKeyWJNVAKKWORDXRK-UHFFFAOYSA-N
XLogP-0.27
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103118704
methyl 5-(2-aminoethyl)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103118086
5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103119270
methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
CID 103118203
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104
methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 103118315
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644010
methyl 1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-5-propyltriazole-4-carboxylate
CID 103113456
methyl 5-(2-aminoethyl)-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103118691
methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103118701

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate (CID 103118164) is methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1nnn(CC(=O)NC(C)C(C)C)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is WJNVAKKWORDXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-8(2)9(3)15-11(19)7-18-10(5-6-14)12(16-17-18)13(20)21-4/h8-9H,5-7,14H2,1-4H3,(H,15,19).
What are the key properties of methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 297.36 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 103118164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).