4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid

C15H17F3N4O2S — CID 154889205

IUPAC4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCSCC2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C13H16N4S.C2HF3O2/c1-2-11(9-17-4-6-18-7-5-17)8-12(3-1)13-14-10-15-16-13;3-2(4,5)1(6)7/h1-3,8,10H,4-7,9H2,(H,14,15,16);(H,6,7)
InChIKeyWGMOYWYFSYHRGC-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.65
Rot. Bonds3

About 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid

4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid (PubChem CID 154889205) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid
PubChem CID154889205
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCSCC2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C13H16N4S.C2HF3O2/c1-2-11(9-17-4-6-18-7-5-17)8-12(3-1)13-14-10-15-16-13;3-2(4,5)1(6)7/h1-3,8,10H,4-7,9H2,(H,14,15,16);(H,6,7)
InChIKeyWGMOYWYFSYHRGC-UHFFFAOYSA-N
XLogP2.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
CID 146132046
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 166199211
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
CID 171924705
6-[4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 44525259
2-[4-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524890
N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;2,2,2-trifluoroacetic acid
CID 167866234
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide
CID 139018828
1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 97081626
2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 67160707
3-methyl-5-[(3-pyridin-3-ylphenyl)methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 166302005
N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 111814482
1-pyridin-4-yl-4-[3-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 166289881

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid (CID 154889205) is 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CN2CCSCC2)cc(-c2ncn[nH]2)c1.
What is the InChIKey of 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid?
The InChIKey is WGMOYWYFSYHRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S.C2HF3O2/c1-2-11(9-17-4-6-18-7-5-17)8-12(3-1)13-14-10-15-16-13;3-2(4,5)1(6)7/h1-3,8,10H,4-7,9H2,(H,14,15,16);(H,6,7).
What are the key properties of 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid?
4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid has a molecular weight of 374.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).