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

C15H13N5O2 — CID 166063189

IUPAC2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-n3ncc(C(=O)O)n3)ccc21
InChIInChI=1S/C15H13N5O2/c1-9(2)19-8-10(6-16)12-5-11(3-4-14(12)19)20-17-7-13(18-20)15(21)22/h3-5,7-9H,1-2H3,(H,21,22)
InChIKeyCSPIUBKLQDQFMR-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.37
Rot. Bonds3

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

2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid (PubChem CID 166063189) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid
PubChem CID166063189
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid
SMILESCC(C)n1cc(C#N)c2cc(-n3ncc(C(=O)O)n3)ccc21
InChIInChI=1S/C15H13N5O2/c1-9(2)19-8-10(6-16)12-5-11(3-4-14(12)19)20-17-7-13(18-20)15(21)22/h3-5,7-9H,1-2H3,(H,21,22)
InChIKeyCSPIUBKLQDQFMR-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid (CID 166063189) is 2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid is CC(C)n1cc(C#N)c2cc(-n3ncc(C(=O)O)n3)ccc21.
What is the InChIKey of 2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid?
The InChIKey is CSPIUBKLQDQFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-9(2)19-8-10(6-16)12-5-11(3-4-14(12)19)20-17-7-13(18-20)15(21)22/h3-5,7-9H,1-2H3,(H,21,22).
What are the key properties of 2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid?
2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-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 2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 166063189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).