1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol

C18H27N3O4 — CID 166251416

IUPAC1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COCC(O)Cn2cc(C(C)(C)C)nn2)cc1OC
InChIInChI=1S/C18H27N3O4/c1-18(2,3)17-10-21(20-19-17)9-14(22)12-25-11-13-6-7-15(23-4)16(8-13)24-5/h6-8,10,14,22H,9,11-12H2,1-5H3
InChIKeyYBNXYJZWNKJCSB-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.17
Rot. Bonds8

About 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol

1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol (PubChem CID 166251416) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
PubChem CID166251416
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COCC(O)Cn2cc(C(C)(C)C)nn2)cc1OC
InChIInChI=1S/C18H27N3O4/c1-18(2,3)17-10-21(20-19-17)9-14(22)12-25-11-13-6-7-15(23-4)16(8-13)24-5/h6-8,10,14,22H,9,11-12H2,1-5H3
InChIKeyYBNXYJZWNKJCSB-UHFFFAOYSA-N
XLogP2.17
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-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 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol (CID 166251416) is 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol is COc1ccc(COCC(O)Cn2cc(C(C)(C)C)nn2)cc1OC.
What is the InChIKey of 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
The InChIKey is YBNXYJZWNKJCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)17-10-21(20-19-17)9-14(22)12-25-11-13-6-7-15(23-4)16(8-13)24-5/h6-8,10,14,22H,9,11-12H2,1-5H3.
What are the key properties of 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol has a molecular weight of 349.43 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyltriazol-1-yl)-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 166251416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).