4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde

C7H11N3O2 — CID 83873872

IUPAC4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)Oc1nnc(C=O)n1C
InChIInChI=1S/C7H11N3O2/c1-5(2)12-7-9-8-6(4-11)10(7)3/h4-5H,1-3H3
InChIKeySGARXBVUXDDMGG-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.41
Rot. Bonds3

About 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde

4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde (PubChem CID 83873872) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde
PubChem CID83873872
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)Oc1nnc(C=O)n1C
InChIInChI=1S/C7H11N3O2/c1-5(2)12-7-9-8-6(4-11)10(7)3/h4-5H,1-3H3
InChIKeySGARXBVUXDDMGG-UHFFFAOYSA-N
XLogP0.41
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 ≤ 50.41
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-methyl-4H-1,2,4-triazole-3-carbaldehyde
CID 15707895
3-methoxy-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 83872350
5-Methoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
CID 83884231
5-Ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
CID 83891014
5-Propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
CID 83897490
5-Fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde
CID 174969595
5-(Dimethylamino)-2-methyl-1,2,4-triazole-3-carbaldehyde
CID 83872747
4,5-Dimethyl-1,2,4-triazole-3-carbaldehyde;ethane
CID 141822380
1-(2-Methoxypropan-2-yl)-1,2,4-triazole-3-carbaldehyde
CID 177776931
5-(Dimethylamino)-4-methyl-1,2,4-triazole-3-carbaldehyde
CID 83872744
5-Ethoxy-4-methyl-1,2,4-triazole-3-carbaldehyde
CID 83872783

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde (CID 83873872) is 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde is CC(C)Oc1nnc(C=O)n1C.
What is the InChIKey of 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde?
The InChIKey is SGARXBVUXDDMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(2)12-7-9-8-6(4-11)10(7)3/h4-5H,1-3H3.
What are the key properties of 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde?
4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde has a molecular weight of 169.18 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-propan-2-yloxy-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83873872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).