1-decyl-5-methyltriazole-4-carboxylic acid

C14H25N3O2 — CID 55049001

IUPAC1-decyl-5-methyltriazole-4-carboxylic acid
SMILESCCCCCCCCCCn1nnc(C(=O)O)c1C
InChIInChI=1S/C14H25N3O2/c1-3-4-5-6-7-8-9-10-11-17-12(2)13(14(18)19)15-16-17/h3-11H2,1-2H3,(H,18,19)
InChIKeyMJLJZLKFDPGOMG-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.43
Rot. Bonds10

About 1-decyl-5-methyltriazole-4-carboxylic acid

1-decyl-5-methyltriazole-4-carboxylic acid (PubChem CID 55049001) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-decyl-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-decyl-5-methyltriazole-4-carboxylic acid
PubChem CID55049001
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-decyl-5-methyltriazole-4-carboxylic acid
SMILESCCCCCCCCCCn1nnc(C(=O)O)c1C
InChIInChI=1S/C14H25N3O2/c1-3-4-5-6-7-8-9-10-11-17-12(2)13(14(18)19)15-16-17/h3-11H2,1-2H3,(H,18,19)
InChIKeyMJLJZLKFDPGOMG-UHFFFAOYSA-N
XLogP3.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-amino-1-pentyltriazole-4-carboxylic acid
CID 129451116
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116060
5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylic acid
CID 62054566
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934

Frequently Asked Questions

What is the IUPAC name of 1-decyl-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-decyl-5-methyltriazole-4-carboxylic acid (CID 55049001) is 1-decyl-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-decyl-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-decyl-5-methyltriazole-4-carboxylic acid is CCCCCCCCCCn1nnc(C(=O)O)c1C.
What is the InChIKey of 1-decyl-5-methyltriazole-4-carboxylic acid?
The InChIKey is MJLJZLKFDPGOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-3-4-5-6-7-8-9-10-11-17-12(2)13(14(18)19)15-16-17/h3-11H2,1-2H3,(H,18,19).
What are the key properties of 1-decyl-5-methyltriazole-4-carboxylic acid?
1-decyl-5-methyltriazole-4-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 55049001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).