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

C18H25N5O4S2 — CID 2434445

IUPAC2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H25N5O4S2/c1-13(2)11-23-17(20-21-18(23)28-12-16(19)24)14-4-3-5-15(10-14)29(25,26)22-6-8-27-9-7-22/h3-5,10,13H,6-9,11-12H2,1-2H3,(H2,19,24)
InChIKeyZBIWTIHQADGJAP-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.20
Rot. Bonds8

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

2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2434445) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2434445
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC Name2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H25N5O4S2/c1-13(2)11-23-17(20-21-18(23)28-12-16(19)24)14-4-3-5-15(10-14)29(25,26)22-6-8-27-9-7-22/h3-5,10,13H,6-9,11-12H2,1-2H3,(H2,19,24)
InChIKeyZBIWTIHQADGJAP-UHFFFAOYSA-N
XLogP1.20
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.20
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]acetamide?
The IUPAC name of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2434445) is 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(N)=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]acetamide?
The InChIKey is ZBIWTIHQADGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-13(2)11-23-17(20-21-18(23)28-12-16(19)24)14-4-3-5-15(10-14)29(25,26)22-6-8-27-9-7-22/h3-5,10,13H,6-9,11-12H2,1-2H3,(H2,19,24).
What are the key properties of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 1.20, 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]acetamide is sourced from PubChem (CID 2434445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).