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

C14H18N4O3S2 — CID 1168066

IUPAC4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
SMILESCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C14H18N4O3S2/c1-17-13(15-16-14(17)22-2)11-3-5-12(6-4-11)23(19,20)18-7-9-21-10-8-18/h3-6H,7-10H2,1-2H3
InChIKeyRDNQRAALNQMERS-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.22
Rot. Bonds4

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

4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine (PubChem CID 1168066) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
PubChem CID1168066
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
SMILESCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C14H18N4O3S2/c1-17-13(15-16-14(17)22-2)11-3-5-12(6-4-11)23(19,20)18-7-9-21-10-8-18/h3-6H,7-10H2,1-2H3
InChIKeyRDNQRAALNQMERS-UHFFFAOYSA-N
XLogP1.22
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.22
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-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine (CID 1168066) is 4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine is CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C.
What is the InChIKey of 4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
The InChIKey is RDNQRAALNQMERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-17-13(15-16-14(17)22-2)11-3-5-12(6-4-11)23(19,20)18-7-9-21-10-8-18/h3-6H,7-10H2,1-2H3.
What are the key properties of 4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
4-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine has a molecular weight of 354.46 g/mol, XLogP of 1.22, 4 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-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 1168066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).