1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid

C15H13N5O2 — CID 51353125

IUPAC1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-n3cnc(C(=O)O)n3)ccc21
InChIInChI=1S/C15H13N5O2/c1-9(2)19-7-10(6-16)12-5-11(3-4-13(12)19)20-8-17-14(18-20)15(21)22/h3-5,7-9H,1-2H3,(H,21,22)
InChIKeyNAAQYUGPSUIYIP-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.37
Rot. Bonds3

About 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid

1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 51353125) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid
PubChem CID51353125
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-n3cnc(C(=O)O)n3)ccc21
InChIInChI=1S/C15H13N5O2/c1-9(2)19-7-10(6-16)12-5-11(3-4-13(12)19)20-8-17-14(18-20)15(21)22/h3-5,7-9H,1-2H3,(H,21,22)
InChIKeyNAAQYUGPSUIYIP-UHFFFAOYSA-N
XLogP2.37
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid (CID 51353125) is 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid is CC(C)n1cc(C#N)c2cc(-n3cnc(C(=O)O)n3)ccc21.
What is the InChIKey of 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is NAAQYUGPSUIYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-9(2)19-7-10(6-16)12-5-11(3-4-13(12)19)20-8-17-14(18-20)15(21)22/h3-5,7-9H,1-2H3,(H,21,22).
What are the key properties of 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid?
1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-1-propan-2-ylindol-5-yl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 51353125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).