1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid

C14H24N4O3 — CID 62054362

IUPAC1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCCCCNC(=O)C(C)n1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C14H24N4O3/c1-5-6-7-8-15-13(19)10(4)18-12(9(2)3)11(14(20)21)16-17-18/h9-10H,5-8H2,1-4H3,(H,15,19)(H,20,21)
InChIKeyGHOLGDNXZHDDKR-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.97
Rot. Bonds8

About 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid

1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62054362) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62054362
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCCCCNC(=O)C(C)n1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C14H24N4O3/c1-5-6-7-8-15-13(19)10(4)18-12(9(2)3)11(14(20)21)16-17-18/h9-10H,5-8H2,1-4H3,(H,15,19)(H,20,21)
InChIKeyGHOLGDNXZHDDKR-UHFFFAOYSA-N
XLogP1.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103118965
1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053896
1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053727
1-[1-oxo-1-(propylamino)propan-2-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642830
5-(2-aminoethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103119141
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 55029871
ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate
CID 79317458
1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 55030098
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
2-[1-(butylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489815
ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103105166

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid (CID 62054362) is 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid is CCCCCNC(=O)C(C)n1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is GHOLGDNXZHDDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-5-6-7-8-15-13(19)10(4)18-12(9(2)3)11(14(20)21)16-17-18/h9-10H,5-8H2,1-4H3,(H,15,19)(H,20,21).
What are the key properties of 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62054362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).