2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid

C13H22N4O3 — CID 106021479

IUPAC2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESCCCCC(CCC)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C13H22N4O3/c1-3-5-7-10(6-4-2)14-13(20)11-8-17(16-15-11)9-12(18)19/h8,10H,3-7,9H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyKAJGOBIHQMGFGH-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.45
Rot. Bonds9

About 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 106021479) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID106021479
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESCCCCC(CCC)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C13H22N4O3/c1-3-5-7-10(6-4-2)14-13(20)11-8-17(16-15-11)9-12(18)19/h8,10H,3-7,9H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyKAJGOBIHQMGFGH-UHFFFAOYSA-N
XLogP1.45
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288776
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid
CID 82949755
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
2-[4-[1-(furan-2-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 66289994
2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288728
1-(2-ethylhexyl)triazole-4-carboxylic acid
CID 62060083
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[4-[(5-ethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 106005740
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate
CID 45219680
2-[4-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290632

Frequently Asked Questions

What is the IUPAC name of 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid (CID 106021479) is 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid is CCCCC(CCC)NC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is KAJGOBIHQMGFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-5-7-10(6-4-2)14-13(20)11-8-17(16-15-11)9-12(18)19/h8,10H,3-7,9H2,1-2H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 282.34 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 106021479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).