1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

C15H17N5O — CID 66413696

IUPAC1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCC(C)Cn1ncnc1Cn1cc(C=O)c2cccnc21
InChIInChI=1S/C15H17N5O/c1-11(2)6-20-14(17-10-18-20)8-19-7-12(9-21)13-4-3-5-16-15(13)19/h3-5,7,9-11H,6,8H2,1-2H3
InChIKeyOLMUQXSYOHRPQK-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.14
Rot. Bonds5

About 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 66413696) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID66413696
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCC(C)Cn1ncnc1Cn1cc(C=O)c2cccnc21
InChIInChI=1S/C15H17N5O/c1-11(2)6-20-14(17-10-18-20)8-19-7-12(9-21)13-4-3-5-16-15(13)19/h3-5,7,9-11H,6,8H2,1-2H3
InChIKeyOLMUQXSYOHRPQK-UHFFFAOYSA-N
XLogP2.14
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 66413696) is 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is CC(C)Cn1ncnc1Cn1cc(C=O)c2cccnc21.
What is the InChIKey of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is OLMUQXSYOHRPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-11(2)6-20-14(17-10-18-20)8-19-7-12(9-21)13-4-3-5-16-15(13)19/h3-5,7,9-11H,6,8H2,1-2H3.
What are the key properties of 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 283.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 66413696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).