2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H24N4O6S2 — CID 3170433

IUPAC2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1
InChIInChI=1S/C19H24N4O6S2/c24-17(25)13-30-19-21-20-18(23(19)12-15-2-1-9-29-15)14-3-5-16(6-4-14)31(26,27)22-7-10-28-11-8-22/h3-6,15H,1-2,7-13H2,(H,24,25)
InChIKeyUZSXCQTYBXJEML-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.32
Rot. Bonds8

About 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 3170433) has the molecular formula C19H24N4O6S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID3170433
Molecular FormulaC19H24N4O6S2
Molecular Weight468.56 g/mol
Exact Mass468.11
IUPAC Name2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1
InChIInChI=1S/C19H24N4O6S2/c24-17(25)13-30-19-21-20-18(23(19)12-15-2-1-9-29-15)14-3-5-16(6-4-14)31(26,27)22-7-10-28-11-8-22/h3-6,15H,1-2,7-13H2,(H,24,25)
InChIKeyUZSXCQTYBXJEML-UHFFFAOYSA-N
XLogP1.32
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3181074
2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7857050
1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3167963
2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7456569
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3167968
methyl 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3180942
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 135573892
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41083523
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 3186726

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 3170433) is 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1.
What is the InChIKey of 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UZSXCQTYBXJEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S2/c24-17(25)13-30-19-21-20-18(23(19)12-15-2-1-9-29-15)14-3-5-16(6-4-14)31(26,27)22-7-10-28-11-8-22/h3-6,15H,1-2,7-13H2,(H,24,25).
What are the key properties of 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 468.56 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3170433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).