5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid

C12H21N5O4 — CID 103121639

IUPAC5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)OCCCNC(=O)Cn1nnc(C(=O)O)c1CN
InChIInChI=1S/C12H21N5O4/c1-8(2)21-5-3-4-14-10(18)7-17-9(6-13)11(12(19)20)15-16-17/h8H,3-7,13H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyNIPRYGCAQCYHBV-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.63
Rot. Bonds9

About 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103121639) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103121639
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)OCCCNC(=O)Cn1nnc(C(=O)O)c1CN
InChIInChI=1S/C12H21N5O4/c1-8(2)21-5-3-4-14-10(18)7-17-9(6-13)11(12(19)20)15-16-17/h8H,3-7,13H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyNIPRYGCAQCYHBV-UHFFFAOYSA-N
XLogP-0.63
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-1-[2-(2-methoxyethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059798
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103111202
1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 62053715
5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202249
methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118168
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460973
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645744
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642725
5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 103121487
7-amino-N-(3-propan-2-yloxypropyl)heptanamide
CID 61275030

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid (CID 103121639) is 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid is CC(C)OCCCNC(=O)Cn1nnc(C(=O)O)c1CN.
What is the InChIKey of 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is NIPRYGCAQCYHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-8(2)21-5-3-4-14-10(18)7-17-9(6-13)11(12(19)20)15-16-17/h8H,3-7,13H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of -0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).