1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde

C9H15N3O2 — CID 103018728

IUPAC1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde
SMILESCOC(C)(C)CCn1cc(C=O)nn1
InChIInChI=1S/C9H15N3O2/c1-9(2,14-3)4-5-12-6-8(7-13)10-11-12/h6-7H,4-5H2,1-3H3
InChIKeyDPYGRYVAFRFQLX-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.91
Rot. Bonds5

About 1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde

1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde (PubChem CID 103018728) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde
PubChem CID103018728
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde
SMILESCOC(C)(C)CCn1cc(C=O)nn1
InChIInChI=1S/C9H15N3O2/c1-9(2,14-3)4-5-12-6-8(7-13)10-11-12/h6-7H,4-5H2,1-3H3
InChIKeyDPYGRYVAFRFQLX-UHFFFAOYSA-N
XLogP0.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.91
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-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde (CID 103018728) is 1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde is COC(C)(C)CCn1cc(C=O)nn1.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde?
The InChIKey is DPYGRYVAFRFQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,14-3)4-5-12-6-8(7-13)10-11-12/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde?
1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde has a molecular weight of 197.24 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)triazole-4-carbaldehyde is sourced from PubChem (CID 103018728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).