N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

C20H20FN5O4S2 — CID 4188694

IUPACN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H20FN5O4S2/c21-15-3-5-16(6-4-15)26-18(23-24-20(26)31)13-22-19(27)14-1-7-17(8-2-14)32(28,29)25-9-11-30-12-10-25/h1-8H,9-13H2,(H,22,27)(H,24,31)
InChIKeyOWFSYOWZTHMGPX-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.02
Rot. Bonds6

About N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 4188694) has the molecular formula C20H20FN5O4S2 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID4188694
Molecular FormulaC20H20FN5O4S2
Molecular Weight477.54 g/mol
Exact Mass477.09
IUPAC NameN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H20FN5O4S2/c21-15-3-5-16(6-4-15)26-18(23-24-20(26)31)13-22-19(27)14-1-7-17(8-2-14)32(28,29)25-9-11-30-12-10-25/h1-8H,9-13H2,(H,22,27)(H,24,31)
InChIKeyOWFSYOWZTHMGPX-UHFFFAOYSA-N
XLogP2.02
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18524231
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 34999302
4-(azepan-1-ylsulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56576214
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 56543657
4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 8880641
N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 3443665
1-(4-fluorophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 55635456
4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
CID 5056811
ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43948234
N-[2-(butan-2-ylamino)-2-oxoethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 112990790

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (CID 4188694) is N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is OWFSYOWZTHMGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S2/c21-15-3-5-16(6-4-15)26-18(23-24-20(26)31)13-22-19(27)14-1-7-17(8-2-14)32(28,29)25-9-11-30-12-10-25/h1-8H,9-13H2,(H,22,27)(H,24,31).
What are the key properties of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 477.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4188694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).