2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol

C18H19N7O3S — CID 142552443

IUPAC2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol
SMILESCc1nc2ccc(-n3ncnc3C3CC(n4ccnn4)C(O)C(CO)O3)cc2s1
InChIInChI=1S/C18H19N7O3S/c1-10-22-12-3-2-11(6-16(12)29-10)25-18(19-9-21-25)14-7-13(24-5-4-20-23-24)17(27)15(8-26)28-14/h2-6,9,13-15,17,26-27H,7-8H2,1H3
InChIKeyTYLPIBHROZUQPM-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.20
Rot. Bonds4

About 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol

2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol (PubChem CID 142552443) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol
PubChem CID142552443
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol
SMILESCc1nc2ccc(-n3ncnc3C3CC(n4ccnn4)C(O)C(CO)O3)cc2s1
InChIInChI=1S/C18H19N7O3S/c1-10-22-12-3-2-11(6-16(12)29-10)25-18(19-9-21-25)14-7-13(24-5-4-20-23-24)17(27)15(8-26)28-14/h2-6,9,13-15,17,26-27H,7-8H2,1H3
InChIKeyTYLPIBHROZUQPM-UHFFFAOYSA-N
XLogP1.20
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol
CID 142552218
1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine
CID 142561540
2-fluoro-4-[1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazol-4-yl]-5-methylbenzonitrile
CID 142552640
(2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
CID 138505798
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516432
(2R,3R,4R,5R,6S)-4-[4-(3-amino-4,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
CID 138516822
4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol
CID 142552618
N-[4-[3-[(5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]-1,2-dihydrotriazol-5-yl]-2-fluorophenyl]acetamide
CID 142552332
methyl N-[4-[5-[4-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazol-1-yl]phenyl]ethanimidothioate
CID 142552483
(5S)-2,2-dimethyl-5-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiomorpholin-3-one
CID 97142968
6-[2-(1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoronaphthalen-2-yl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552277
4-[4-(4-bromo-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[5-methyl-2-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,2,4-triazol-3-yl]oxan-3-ol
CID 142552545

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol (CID 142552443) is 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol is Cc1nc2ccc(-n3ncnc3C3CC(n4ccnn4)C(O)C(CO)O3)cc2s1.
What is the InChIKey of 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol?
The InChIKey is TYLPIBHROZUQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-10-22-12-3-2-11(6-16(12)29-10)25-18(19-9-21-25)14-7-13(24-5-4-20-23-24)17(27)15(8-26)28-14/h2-6,9,13-15,17,26-27H,7-8H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol?
2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol has a molecular weight of 413.46 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-(triazol-1-yl)oxan-3-ol is sourced from PubChem (CID 142552443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).