[3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone

C15H18N4O2S — CID 11209350

IUPAC[3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone
SMILESCSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1
InChIInChI=1S/C15H18N4O2S/c1-11-3-5-12(6-4-11)13-16-14(22-2)19(17-13)15(20)18-7-9-21-10-8-18/h3-6H,7-10H2,1-2H3
InChIKeyQGITUXRHOBMGQP-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.28
Rot. Bonds2

About [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone

[3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone (PubChem CID 11209350) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone
PubChem CID11209350
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name[3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone
SMILESCSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1
InChIInChI=1S/C15H18N4O2S/c1-11-3-5-12(6-4-11)13-16-14(22-2)19(17-13)15(20)18-7-9-21-10-8-18/h3-6H,7-10H2,1-2H3
InChIKeyQGITUXRHOBMGQP-UHFFFAOYSA-N
XLogP2.28
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone (CID 11209350) is [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone is CSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1.
What is the InChIKey of [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
The InChIKey is QGITUXRHOBMGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-11-3-5-12(6-4-11)13-16-14(22-2)19(17-13)15(20)18-7-9-21-10-8-18/h3-6H,7-10H2,1-2H3.
What are the key properties of [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
[3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone has a molecular weight of 318.40 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11209350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).