4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine

C16H22N4O3S2 — CID 1168070

IUPAC4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
SMILESCC(C)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C16H22N4O3S2/c1-12(2)24-16-18-17-15(19(16)3)13-4-6-14(7-5-13)25(21,22)20-8-10-23-11-9-20/h4-7,12H,8-11H2,1-3H3
InChIKeyLGSBRCYSQAVBRX-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.00
Rot. Bonds5

About 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine

4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine (PubChem CID 1168070) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
PubChem CID1168070
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
SMILESCC(C)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C16H22N4O3S2/c1-12(2)24-16-18-17-15(19(16)3)13-4-6-14(7-5-13)25(21,22)20-8-10-23-11-9-20/h4-7,12H,8-11H2,1-3H3
InChIKeyLGSBRCYSQAVBRX-UHFFFAOYSA-N
XLogP2.00
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine (CID 1168070) is 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine is CC(C)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C.
What is the InChIKey of 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
The InChIKey is LGSBRCYSQAVBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-12(2)24-16-18-17-15(19(16)3)13-4-6-14(7-5-13)25(21,22)20-8-10-23-11-9-20/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine has a molecular weight of 382.51 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 1168070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).