1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde

C8H12N4O — CID 90017874

IUPAC1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(C=O)nc1N1CCCC1
InChIInChI=1S/C8H12N4O/c1-11-8(9-7(6-13)10-11)12-4-2-3-5-12/h6H,2-5H2,1H3
InChIKeyQMTVHTMRUBUWDB-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.23
Rot. Bonds2

About 1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde

1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 90017874) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID90017874
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(C=O)nc1N1CCCC1
InChIInChI=1S/C8H12N4O/c1-11-8(9-7(6-13)10-11)12-4-2-3-5-12/h6H,2-5H2,1H3
InChIKeyQMTVHTMRUBUWDB-UHFFFAOYSA-N
XLogP0.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde (CID 90017874) is 1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is Cn1nc(C=O)nc1N1CCCC1.
What is the InChIKey of 1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is QMTVHTMRUBUWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-11-8(9-7(6-13)10-11)12-4-2-3-5-12/h6H,2-5H2,1H3.
What are the key properties of 1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde?
1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-pyrrolidin-1-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 90017874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).