5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid

C15H16N4O2 — CID 82204836

IUPAC5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H16N4O2/c1-2-7-19-13(14(15(20)21)17-18-19)8-10-9-16-12-6-4-3-5-11(10)12/h3-6,9,16H,2,7-8H2,1H3,(H,20,21)
InChIKeySKGWKKYUSUTJGZ-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.46
Rot. Bonds5

About 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid

5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid (PubChem CID 82204836) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid
PubChem CID82204836
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H16N4O2/c1-2-7-19-13(14(15(20)21)17-18-19)8-10-9-16-12-6-4-3-5-11(10)12/h3-6,9,16H,2,7-8H2,1H3,(H,20,21)
InChIKeySKGWKKYUSUTJGZ-UHFFFAOYSA-N
XLogP2.46
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1H-indol-3-ylmethyl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94946232
[5-(1H-indol-3-ylmethyl)-1-propyltriazol-4-yl]methanol
CID 82204977
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
N'-[2-(1H-indol-3-yl)acetyl]-6-oxo-1-propylpyridazine-3-carbohydrazide
CID 31828416
[1-benzyl-5-(1H-indol-3-ylmethyl)triazol-4-yl]methanamine
CID 94943128
2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid
CID 160676695
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 86272985
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-ethyl-1H-indole;1H-pyrazole-5-carboxylic acid
CID 157088032

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid (CID 82204836) is 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid is CCCn1nnc(C(=O)O)c1Cc1c[nH]c2ccccc12.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid?
The InChIKey is SKGWKKYUSUTJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-2-7-19-13(14(15(20)21)17-18-19)8-10-9-16-12-6-4-3-5-11(10)12/h3-6,9,16H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid?
5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 82204836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).