4-propan-2-yl-1,2,4-triazole-3-carbaldehyde

C6H9N3O — CID 83872307

IUPAC4-propan-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)n1cnnc1C=O
InChIInChI=1S/C6H9N3O/c1-5(2)9-4-7-8-6(9)3-10/h3-5H,1-2H3
InChIKeyFRWMDMMESWEKFU-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.67
Rot. Bonds2

About 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde

4-propan-2-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83872307) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-propan-2-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID83872307
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-propan-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)n1cnnc1C=O
InChIInChI=1S/C6H9N3O/c1-5(2)9-4-7-8-6(9)3-10/h3-5H,1-2H3
InChIKeyFRWMDMMESWEKFU-UHFFFAOYSA-N
XLogP0.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 13624278
4,5-dimethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 55253659
1-methyl-1H-1,2,4-triazole-3-carbaldehyde
CID 15707890
4-methyl-4H-1,2,4-triazole-3-carbaldehyde
CID 15707895
1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 28064945
4-ethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 59049280
1,3-dimethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83478673
1-propyl-1H-1,2,4-triazole-5-carbaldehyde
CID 72206902
1,5-Dimethyl-1H-1,2,4-triazole-3-carboxaldehyde
CID 72214450
4-cyclopropyl-4H-1,2,4-triazole-3-carbaldehyde
CID 83872252
4-(2,2,2-Trifluoroethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83875032
1-tert-butyl-1H-1,2,4-triazole-5-carbaldehyde
CID 165945298

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde (CID 83872307) is 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde is CC(C)n1cnnc1C=O.
What is the InChIKey of 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is FRWMDMMESWEKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-5(2)9-4-7-8-6(9)3-10/h3-5H,1-2H3.
What are the key properties of 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
4-propan-2-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 139.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83872307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).