4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine

C14H18N4O3S — CID 72863786

IUPAC4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCn1nc(-c2ccc(S(C)(=O)=O)cc2)nc1N1CCOCC1
InChIInChI=1S/C14H18N4O3S/c1-17-14(18-7-9-21-10-8-18)15-13(16-17)11-3-5-12(6-4-11)22(2,19)20/h3-6H,7-10H2,1-2H3
InChIKeyIZCZNFLVYZHOGY-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.72
Rot. Bonds3

About 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine

4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 72863786) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID72863786
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCn1nc(-c2ccc(S(C)(=O)=O)cc2)nc1N1CCOCC1
InChIInChI=1S/C14H18N4O3S/c1-17-14(18-7-9-21-10-8-18)15-13(16-17)11-3-5-12(6-4-11)22(2,19)20/h3-6H,7-10H2,1-2H3
InChIKeyIZCZNFLVYZHOGY-UHFFFAOYSA-N
XLogP0.72
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine (CID 72863786) is 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine is Cn1nc(-c2ccc(S(C)(=O)=O)cc2)nc1N1CCOCC1.
What is the InChIKey of 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is IZCZNFLVYZHOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-17-14(18-7-9-21-10-8-18)15-13(16-17)11-3-5-12(6-4-11)22(2,19)20/h3-6H,7-10H2,1-2H3.
What are the key properties of 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine?
4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 322.39 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 72863786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).