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

C7H11N3O2 — CID 83873874

IUPAC5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCOc1nnc(C=O)n1C(C)C
InChIInChI=1S/C7H11N3O2/c1-5(2)10-6(4-11)8-9-7(10)12-3/h4-5H,1-3H3
InChIKeyPYVXPBCBAONLJW-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.68
Rot. Bonds3

About 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde

5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83873874) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID83873874
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde
SMILESCOc1nnc(C=O)n1C(C)C
InChIInChI=1S/C7H11N3O2/c1-5(2)10-6(4-11)8-9-7(10)12-3/h4-5H,1-3H3
InChIKeyPYVXPBCBAONLJW-UHFFFAOYSA-N
XLogP0.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 55253659
4-ethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 59049280
1,3-dimethyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83478673
4-(propan-2-yl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83872307
1,5-Dimethyl-1H-1,2,4-triazole-3-carboxaldehyde
CID 72214450
4-cyclopropyl-4H-1,2,4-triazole-3-carbaldehyde
CID 83872252
3-methoxy-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83872350
4-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 97617301
4-(Difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
CID 140987706
5-(Difluoromethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 168206336
5-(Difluoromethyl)-4-methyl-4H-1,2,4-triazole-3-carbaldehyde
CID 168206408
5-Methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
CID 83884231

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde (CID 83873874) is 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde is COc1nnc(C=O)n1C(C)C.
What is the InChIKey of 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is PYVXPBCBAONLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(2)10-6(4-11)8-9-7(10)12-3/h4-5H,1-3H3.
What are the key properties of 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde?
5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 169.18 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-propan-2-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83873874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).