1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C16H20N4O4S2 — CID 1140752

IUPAC1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C16H20N4O4S2/c1-12(21)11-25-16-18-17-15(19(16)2)13-3-5-14(6-4-13)26(22,23)20-7-9-24-10-8-20/h3-6H,7-11H2,1-2H3
InChIKeyHTKWYWNKNXFWLO-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.18
Rot. Bonds6

About 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 1140752) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID1140752
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C16H20N4O4S2/c1-12(21)11-25-16-18-17-15(19(16)2)13-3-5-14(6-4-13)26(22,23)20-7-9-24-10-8-20/h3-6H,7-11H2,1-2H3
InChIKeyHTKWYWNKNXFWLO-UHFFFAOYSA-N
XLogP1.18
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{4-Methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1174612
4-[4-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168066
2-{5-[4-(Azepane-1-sulfonyl)-phenyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-pyrrolidin-1-yl-ethanone
CID 647318
2-[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644482
[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 644832
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(3-methyl-piperidin-1-yl)-ethanone
CID 644853
[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 648206
4-{4-[4-Ethyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonyl}-morpholine
CID 648251
{5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 648726
4-Methyl-3-methylsulfanyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 649221
4-{4-[5-Ethylsulfanyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonyl}-morpholine
CID 649327
2-{4-Benzyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 650379

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 1140752) is 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C.
What is the InChIKey of 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is HTKWYWNKNXFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-12(21)11-25-16-18-17-15(19(16)2)13-3-5-14(6-4-13)26(22,23)20-7-9-24-10-8-20/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 396.49 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 1140752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).