5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid

C8H13N3O3 — CID 174769388

IUPAC5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid
SMILESCOCCCCc1n[nH]nc1C(=O)O
InChIInChI=1S/C8H13N3O3/c1-14-5-3-2-4-6-7(8(12)13)10-11-9-6/h2-5H2,1H3,(H,12,13)(H,9,10,11)
InChIKeySNHJWKWOCBWRAN-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.47
Rot. Bonds6

About 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid

5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid (PubChem CID 174769388) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid
PubChem CID174769388
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid
SMILESCOCCCCc1n[nH]nc1C(=O)O
InChIInChI=1S/C8H13N3O3/c1-14-5-3-2-4-6-7(8(12)13)10-11-9-6/h2-5H2,1H3,(H,12,13)(H,9,10,11)
InChIKeySNHJWKWOCBWRAN-UHFFFAOYSA-N
XLogP0.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-pentyl-1H-1,2,3-triazole-4-carboxylate
CID 586776
ethyl 5-propyl-1H-1,2,3-triazole-4-carboxylate
CID 103106204
4-Carboxy-5-dodecyl sulfanyl-1,2,3-triazole
CID 177845997
5-(2,2,3,3-tetrafluoropropyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165462238
5-(1,1-difluoropropyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165467444
5-(1,1-difluoropentan-3-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165831868
5-propyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055661
5-(4-azido-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid
CID 118627149
tert-butyl 5-(4-hydroxybutyl)-2H-triazole-4-carboxylate
CID 118627321
5-(4-hydroxy-5,5-dimethylhexyl)-2H-triazole-4-carboxylic acid
CID 118627322
5-but-3-ynyl-2H-triazole-4-carboxylic acid
CID 130455830
ethane;5-ethyl-2H-triazole-4-carboxylic acid
CID 141973283

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid (CID 174769388) is 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid is COCCCCc1n[nH]nc1C(=O)O.
What is the InChIKey of 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid?
The InChIKey is SNHJWKWOCBWRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-14-5-3-2-4-6-7(8(12)13)10-11-9-6/h2-5H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid?
5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 174769388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).