3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline

C15H18N4OS — CID 82166687

IUPAC3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1nnc2scc(C(C)(C)C)n12
InChIInChI=1S/C15H18N4OS/c1-15(2,3)12-8-21-14-18-17-13(19(12)14)10-7-9(16)5-6-11(10)20-4/h5-8H,16H2,1-4H3
InChIKeyPMVAFBMPQNRFHK-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.35
Rot. Bonds2

About 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline

3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline (PubChem CID 82166687) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline
PubChem CID82166687
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1nnc2scc(C(C)(C)C)n12
InChIInChI=1S/C15H18N4OS/c1-15(2,3)12-8-21-14-18-17-13(19(12)14)10-7-9(16)5-6-11(10)20-4/h5-8H,16H2,1-4H3
InChIKeyPMVAFBMPQNRFHK-UHFFFAOYSA-N
XLogP3.35
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
CID 82485107
4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline
CID 82167467
4-methoxy-3-(1-methyltetrazol-5-yl)aniline
CID 61352259
4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)oxy]aniline
CID 43173770
4-methoxy-3-[1-(3-methylcyclopentyl)tetrazol-5-yl]aniline
CID 114550866
4-methoxy-3-[1-(2-methylcyclopentyl)tetrazol-5-yl]aniline
CID 63281557
4-methoxy-3-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 63227252
4-methoxy-3-(1-pentan-3-yltetrazol-5-yl)aniline
CID 61378324
4-(5-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline
CID 82166619
4-methoxy-3-[1-[1-(oxolan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 61376228
3-(2,5-dimethylphenyl)-4-methoxyaniline
CID 39247090
4-(5-tert-butyl-2-methoxyphenyl)aniline
CID 83655480

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline?
The IUPAC name of 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline (CID 82166687) is 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline.
What is the SMILES notation for 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline?
The canonical SMILES for 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline is COc1ccc(N)cc1-c1nnc2scc(C(C)(C)C)n12.
What is the InChIKey of 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline?
The InChIKey is PMVAFBMPQNRFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-15(2,3)12-8-21-14-18-17-13(19(12)14)10-7-9(16)5-6-11(10)20-4/h5-8H,16H2,1-4H3.
What are the key properties of 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline?
3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline has a molecular weight of 302.40 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-methoxyaniline is sourced from PubChem (CID 82166687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).