1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid

C14H21N5O2 — CID 103116060

IUPAC1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1-c1nccn1C
InChIInChI=1S/C14H21N5O2/c1-3-4-5-6-7-9-19-12(11(14(20)21)16-17-19)13-15-8-10-18(13)2/h8,10H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyVUERGXMAXROYQD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.35
Rot. Bonds8

About 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid

1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid (PubChem CID 103116060) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
PubChem CID103116060
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1-c1nccn1C
InChIInChI=1S/C14H21N5O2/c1-3-4-5-6-7-9-19-12(11(14(20)21)16-17-19)13-15-8-10-18(13)2/h8,10H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyVUERGXMAXROYQD-UHFFFAOYSA-N
XLogP2.35
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
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-ethylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116334
5-(1-methylimidazol-2-yl)-1-(2-methylpentyl)triazole-4-carboxylic acid
CID 103116179
1-(3-methoxy-3-methylbutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116570
ethyl 1-(4-hydroxybutyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116714
ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643
1-(cyclopentylmethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid
CID 103116057
5-(1-methylimidazol-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103116382
5-(1-methylimidazol-2-yl)-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 103116432
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116657
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid (CID 103116060) is 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid is CCCCCCCn1nnc(C(=O)O)c1-c1nccn1C.
What is the InChIKey of 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is VUERGXMAXROYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-3-4-5-6-7-9-19-12(11(14(20)21)16-17-19)13-15-8-10-18(13)2/h8,10H,3-7,9H2,1-2H3,(H,20,21).
What are the key properties of 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid?
1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-(1-methylimidazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103116060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).