4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine

C13H16N4O3S2 — CID 7785141

IUPAC4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSc2ncn[nH]2)c1)N1CCOCC1
InChIInChI=1S/C13H16N4O3S2/c18-22(19,17-4-6-20-7-5-17)12-3-1-2-11(8-12)9-21-13-14-10-15-16-13/h1-3,8,10H,4-7,9H2,(H,14,15,16)
InChIKeyBVGWKBRJDNCMMR-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.12
Rot. Bonds5

About 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine

4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine (PubChem CID 7785141) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine
PubChem CID7785141
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSc2ncn[nH]2)c1)N1CCOCC1
InChIInChI=1S/C13H16N4O3S2/c18-22(19,17-4-6-20-7-5-17)12-3-1-2-11(8-12)9-21-13-14-10-15-16-13/h1-3,8,10H,4-7,9H2,(H,14,15,16)
InChIKeyBVGWKBRJDNCMMR-UHFFFAOYSA-N
XLogP1.12
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7458388
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CID 26010372
4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 17399167
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CID 8902409
4-[3-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 17463516
N-(3-pyrrolidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706804
4-[3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7665865
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CID 8513394
4-[3-[(3,3-dimethylazetidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 169307366
5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7798243
4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 16603039
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine (CID 7785141) is 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(CSc2ncn[nH]2)c1)N1CCOCC1.
What is the InChIKey of 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine?
The InChIKey is BVGWKBRJDNCMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c18-22(19,17-4-6-20-7-5-17)12-3-1-2-11(8-12)9-21-13-14-10-15-16-13/h1-3,8,10H,4-7,9H2,(H,14,15,16).
What are the key properties of 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine?
4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine has a molecular weight of 340.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 7785141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).