5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione

C20H19ClFN5S3 — CID 30224324

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cc1c(F)cccc1Cl)Cn1nc(CSc2nc3ccccc3s2)n(C)c1=S
InChIInChI=1S/C20H19ClFN5S3/c1-25(10-13-14(21)6-5-7-15(13)22)12-27-20(28)26(2)18(24-27)11-29-19-23-16-8-3-4-9-17(16)30-19/h3-9H,10-12H2,1-2H3
InChIKeyMWKHZKRIPNMTBE-UHFFFAOYSA-N
MW480.06 g/mol
LogP5.74
Rot. Bonds7

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 30224324) has the molecular formula C20H19ClFN5S3 and a molecular weight of 480.06 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID30224324
Molecular FormulaC20H19ClFN5S3
Molecular Weight480.06 g/mol
Exact Mass479.05
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCN(Cc1c(F)cccc1Cl)Cn1nc(CSc2nc3ccccc3s2)n(C)c1=S
InChIInChI=1S/C20H19ClFN5S3/c1-25(10-13-14(21)6-5-7-15(13)22)12-27-20(28)26(2)18(24-27)11-29-19-23-16-8-3-4-9-17(16)30-19/h3-9H,10-12H2,1-2H3
InChIKeyMWKHZKRIPNMTBE-UHFFFAOYSA-N
XLogP5.74
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18125918
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
CID 9243957
2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
CID 7895732
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 18227855
5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 47080997
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole
CID 47009351
3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9244116
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 2635966
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1185870
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300614

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 30224324) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is CN(Cc1c(F)cccc1Cl)Cn1nc(CSc2nc3ccccc3s2)n(C)c1=S.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is MWKHZKRIPNMTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5S3/c1-25(10-13-14(21)6-5-7-15(13)22)12-27-20(28)26(2)18(24-27)11-29-19-23-16-8-3-4-9-17(16)30-19/h3-9H,10-12H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 480.06 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 30224324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).