7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol

C12H23N3O2 — CID 170654456

IUPAC7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol
SMILES[2H]COCc1cn(CCCCCC(C)(C)O)nn1
InChIInChI=1S/C12H23N3O2/c1-12(2,16)7-5-4-6-8-15-9-11(10-17-3)13-14-15/h9,16H,4-8,10H2,1-3H3/i3D
InChIKeyXHIORQMSNTZAGI-WFVSFCRTSA-N
MW242.34 g/mol
LogP1.76
Rot. Bonds9

About 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol

7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol (PubChem CID 170654456) has the molecular formula C12H23N3O2 and a molecular weight of 242.34 g/mol. Its IUPAC name is 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol
PubChem CID170654456
Molecular FormulaC12H23N3O2
Molecular Weight242.34 g/mol
Exact Mass242.19
IUPAC Name7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol
SMILES[2H]COCc1cn(CCCCCC(C)(C)O)nn1
InChIInChI=1S/C12H23N3O2/c1-12(2,16)7-5-4-6-8-15-9-11(10-17-3)13-14-15/h9,16H,4-8,10H2,1-3H3/i3D
InChIKeyXHIORQMSNTZAGI-WFVSFCRTSA-N
XLogP1.76
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol?
The IUPAC name of 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol (CID 170654456) is 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol is [2H]COCc1cn(CCCCCC(C)(C)O)nn1.
What is the InChIKey of 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol?
The InChIKey is XHIORQMSNTZAGI-WFVSFCRTSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-12(2,16)7-5-4-6-8-15-9-11(10-17-3)13-14-15/h9,16H,4-8,10H2,1-3H3/i3D.
What are the key properties of 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol?
7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol has a molecular weight of 242.34 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(deuteriomethoxymethyl)triazol-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 170654456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).