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

C19H20N4O6S2 — CID 3181074

IUPAC2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccco1
InChIInChI=1S/C19H20N4O6S2/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/h1-6,9H,7-8,10-13H2,(H,24,25)
InChIKeyNVQMSRRHOGGJPY-UHFFFAOYSA-N
MW464.53 g/mol
LogP1.78
Rot. Bonds8

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

2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 3181074) has the molecular formula C19H20N4O6S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID3181074
Molecular FormulaC19H20N4O6S2
Molecular Weight464.53 g/mol
Exact Mass464.08
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccco1
InChIInChI=1S/C19H20N4O6S2/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/h1-6,9H,7-8,10-13H2,(H,24,25)
InChIKeyNVQMSRRHOGGJPY-UHFFFAOYSA-N
XLogP1.78
TPSA127.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3170433
2-[[5-amino-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572197
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3268432
2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154701
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4279290
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CID 17453548
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 4019089
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2414339
1-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7897694
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580602
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 3181074) is 2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-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-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NVQMSRRHOGGJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S2/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/h1-6,9H,7-8,10-13H2,(H,24,25).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 464.53 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3181074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).