3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H20N4OS2 — CID 7520490

IUPAC3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)c1ccc(OCc2nnc3n2N=C(c2cccs2)CS3)cc1
InChIInChI=1S/C19H20N4OS2/c1-19(2,3)13-6-8-14(9-7-13)24-11-17-20-21-18-23(17)22-15(12-26-18)16-5-4-10-25-16/h4-10H,11-12H2,1-3H3
InChIKeyCHJVCGWTKBKXER-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.57
Rot. Bonds4

About 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 7520490) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID7520490
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)(C)c1ccc(OCc2nnc3n2N=C(c2cccs2)CS3)cc1
InChIInChI=1S/C19H20N4OS2/c1-19(2,3)13-6-8-14(9-7-13)24-11-17-20-21-18-23(17)22-15(12-26-18)16-5-4-10-25-16/h4-10H,11-12H2,1-3H3
InChIKeyCHJVCGWTKBKXER-UHFFFAOYSA-N
XLogP4.57
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-ethoxyphenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520416
6-(4-chlorophenyl)-3-[(4-methoxyphenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1283918
6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1284791
6-[4-(difluoromethoxy)phenyl]-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5163675
3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 41002963
6-(4-fluorophenyl)-3-[(4-nitrophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520426
3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3801841
3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520520
3-[(4-chlorophenoxy)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520437
6-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 90481590
3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465393
3-butyl-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 11507508

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 7520490) is 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)(C)c1ccc(OCc2nnc3n2N=C(c2cccs2)CS3)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is CHJVCGWTKBKXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-19(2,3)13-6-8-14(9-7-13)24-11-17-20-21-18-23(17)22-15(12-26-18)16-5-4-10-25-16/h4-10H,11-12H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 384.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-6-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 7520490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).