4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

C13H16N4O3S2 — CID 18523941

IUPAC4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=S
InChIInChI=1S/C13H16N4O3S2/c1-16-12(14-15-13(16)21)10-2-4-11(5-3-10)22(18,19)17-6-8-20-9-7-17/h2-5H,6-9H2,1H3,(H,15,21)
InChIKeyBIAVEMRHTBAEGP-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.17
Rot. Bonds3

About 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 18523941) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID18523941
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=S
InChIInChI=1S/C13H16N4O3S2/c1-16-12(14-15-13(16)21)10-2-4-11(5-3-10)22(18,19)17-6-8-20-9-7-17/h2-5H,6-9H2,1H3,(H,15,21)
InChIKeyBIAVEMRHTBAEGP-UHFFFAOYSA-N
XLogP1.17
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 18524240
3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3803772
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
CID 11098087
4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 103597241
4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
CID 15094039
4-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]phenol
CID 135687417
N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 18524117
4-(benzenesulfonyl)morpholine;ethane
CID 143200179

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (CID 18523941) is 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is Cn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BIAVEMRHTBAEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-16-12(14-15-13(16)21)10-2-4-11(5-3-10)22(18,19)17-6-8-20-9-7-17/h2-5H,6-9H2,1H3,(H,15,21).
What are the key properties of 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 340.43 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18523941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).