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

C16H22N4O3S2 — CID 2375957

IUPAC4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S
InChIInChI=1S/C16H22N4O3S2/c1-12(2)11-20-15(17-18-16(20)24)13-4-3-5-14(10-13)25(21,22)19-6-8-23-9-7-19/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,24)
InChIKeyMZTUDDKHXSNMNQ-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.28
Rot. Bonds5

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

4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2375957) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2375957
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S
InChIInChI=1S/C16H22N4O3S2/c1-12(2)11-20-15(17-18-16(20)24)13-4-3-5-14(10-13)25(21,22)19-6-8-23-9-7-19/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,24)
InChIKeyMZTUDDKHXSNMNQ-UHFFFAOYSA-N
XLogP2.28
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.28
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-ethyl-5-[3-(pyrrolidin-1-ylsulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2120348
3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CID 2346923
N,N-diethyl-3-[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
CID 2453561
4-(butan-2-yl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 3559618
3-(4-(sec-Butyl)-5-mercapto-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 3863897
5-(3-Morpholin-4-ylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 164621516
N,N-diethyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide
CID 2369686
3-[4-(2,2-dimethoxyethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CID 2356946
4-cyclopentyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2363246
N,N-Diethyl-3-(4-isobutyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-benzenesulfonamide
CID 2375953
4-benzyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2383149
5-[3-(morpholine-4-sulfonyl)phenyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
CID 2412498

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (CID 2375957) is 4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MZTUDDKHXSNMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-12(2)11-20-15(17-18-16(20)24)13-4-3-5-14(10-13)25(21,22)19-6-8-23-9-7-19/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,24).
What are the key properties of 4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 382.51 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2375957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).