(2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone

C15H18N4OS — CID 166188216

IUPAC(2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccc(-n3ccnn3)cc2)CCS1
InChIInChI=1S/C15H18N4OS/c1-15(2)11-18(9-10-21-15)14(20)12-3-5-13(6-4-12)19-8-7-16-17-19/h3-8H,9-11H2,1-2H3
InChIKeyNXKMSNOVYDMHGN-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.23
Rot. Bonds2

About (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone

(2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone (PubChem CID 166188216) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone
PubChem CID166188216
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccc(-n3ccnn3)cc2)CCS1
InChIInChI=1S/C15H18N4OS/c1-15(2)11-18(9-10-21-15)14(20)12-3-5-13(6-4-12)19-8-7-16-17-19/h3-8H,9-11H2,1-2H3
InChIKeyNXKMSNOVYDMHGN-UHFFFAOYSA-N
XLogP2.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone?
The IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone (CID 166188216) is (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone.
What is the SMILES notation for (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone?
The canonical SMILES for (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone is CC1(C)CN(C(=O)c2ccc(-n3ccnn3)cc2)CCS1.
What is the InChIKey of (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone?
The InChIKey is NXKMSNOVYDMHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-15(2)11-18(9-10-21-15)14(20)12-3-5-13(6-4-12)19-8-7-16-17-19/h3-8H,9-11H2,1-2H3.
What are the key properties of (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone?
(2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone has a molecular weight of 302.40 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylthiomorpholin-4-yl)-[4-(triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 166188216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).