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

C18H24N4O5S2 — CID 2078833

IUPAC2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H24N4O5S2/c1-13(2)11-22-17(19-20-18(22)28-12-16(23)24)14-4-3-5-15(10-14)29(25,26)21-6-8-27-9-7-21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,23,24)
InChIKeyJWDNAYRJEVXMJT-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.80
Rot. Bonds8

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

2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2078833) has the molecular formula C18H24N4O5S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2078833
Molecular FormulaC18H24N4O5S2
Molecular Weight440.55 g/mol
Exact Mass440.12
IUPAC Name2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H24N4O5S2/c1-13(2)11-22-17(19-20-18(22)28-12-16(23)24)14-4-3-5-15(10-14)29(25,26)21-6-8-27-9-7-21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,23,24)
InChIKeyJWDNAYRJEVXMJT-UHFFFAOYSA-N
XLogP1.80
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2078833) is 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Cn1c(SCC(=O)O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JWDNAYRJEVXMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S2/c1-13(2)11-22-17(19-20-18(22)28-12-16(23)24)14-4-3-5-15(10-14)29(25,26)21-6-8-27-9-7-21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 440.55 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2078833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).