5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione

C25H31Cl2N4OS+ — CID 2460770

IUPAC5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione
SMILESC[C@@H]1C[NH+](Cn2nc(-c3ccc(C(C)(C)C)cc3)n(-c3cccc(Cl)c3Cl)c2=S)C[C@@H](C)O1
InChIInChI=1S/C25H30Cl2N4OS/c1-16-13-29(14-17(2)32-16)15-30-24(33)31(21-8-6-7-20(26)22(21)27)23(28-30)18-9-11-19(12-10-18)25(3,4)5/h6-12,16-17H,13-15H2,1-5H3/p+1/t16-,17-/m1/s1
InChIKeyRLXBRGZCOJUEQX-IAGOWNOFSA-O
MW506.52 g/mol
LogP5.32
Rot. Bonds4

About 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione

5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 2460770) has the molecular formula C25H31Cl2N4OS+ and a molecular weight of 506.52 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID2460770
Molecular FormulaC25H31Cl2N4OS+
Molecular Weight506.52 g/mol
Exact Mass505.16
IUPAC Name5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione
SMILESC[C@@H]1C[NH+](Cn2nc(-c3ccc(C(C)(C)C)cc3)n(-c3cccc(Cl)c3Cl)c2=S)C[C@@H](C)O1
InChIInChI=1S/C25H30Cl2N4OS/c1-16-13-29(14-17(2)32-16)15-30-24(33)31(21-8-6-7-20(26)22(21)27)23(28-30)18-9-11-19(12-10-18)25(3,4)5/h6-12,16-17H,13-15H2,1-5H3/p+1/t16-,17-/m1/s1
InChIKeyRLXBRGZCOJUEQX-IAGOWNOFSA-O
XLogP5.32
TPSA36.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione
CID 2460774
5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 7330010
4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 7911064
4-(4-chlorophenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 7911066
2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2433819
5-(4-tert-butylphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2376136
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349421
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
CID 2341576
4,5-diphenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 6960760
2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
CID 9282178
ethyl (3R)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150398
2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 26860235

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione (CID 2460770) is 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione is C[C@@H]1C[NH+](Cn2nc(-c3ccc(C(C)(C)C)cc3)n(-c3cccc(Cl)c3Cl)c2=S)C[C@@H](C)O1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is RLXBRGZCOJUEQX-IAGOWNOFSA-O. The full InChI is InChI=1S/C25H30Cl2N4OS/c1-16-13-29(14-17(2)32-16)15-30-24(33)31(21-8-6-7-20(26)22(21)27)23(28-30)18-9-11-19(12-10-18)25(3,4)5/h6-12,16-17H,13-15H2,1-5H3/p+1/t16-,17-/m1/s1.
What are the key properties of 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione?
5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 506.52 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 2460770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).