1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H13F3N4O4 — CID 102642725

IUPAC1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOCCCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-21-4-2-3-14-6(18)5-17-8(10(11,12)13)7(9(19)20)15-16-17/h2-5H2,1H3,(H,14,18)(H,19,20)
InChIKeySYSKEIBWCQLVOM-UHFFFAOYSA-N
MW310.23 g/mol
LogP0.15
Rot. Bonds7

About 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642725) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642725
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Name1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCOCCCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O4/c1-21-4-2-3-14-6(18)5-17-8(10(11,12)13)7(9(19)20)15-16-17/h2-5H2,1H3,(H,14,18)(H,19,20)
InChIKeySYSKEIBWCQLVOM-UHFFFAOYSA-N
XLogP0.15
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642926
ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104727
5-ethyl-1-[2-(2-methoxyethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059798
5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 102645880
2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277
methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118168
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111827
5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103121639
N-(3-methoxypropyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 94869868
5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 19516733

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642725) is 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is COCCCNC(=O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is SYSKEIBWCQLVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-21-4-2-3-14-6(18)5-17-8(10(11,12)13)7(9(19)20)15-16-17/h2-5H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 310.23 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).