3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

C19H19ClFN3S2 — CID 17373814

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(-n2c(CSCc3ccc(F)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C19H19ClFN3S2/c1-12(2)13-4-7-16(8-5-13)24-18(22-23-19(24)25)11-26-10-14-3-6-15(21)9-17(14)20/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyHQHKEAOKQJGGGB-UHFFFAOYSA-N
MW407.97 g/mol
LogP6.28
Rot. Bonds6

About 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17373814) has the molecular formula C19H19ClFN3S2 and a molecular weight of 407.97 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID17373814
Molecular FormulaC19H19ClFN3S2
Molecular Weight407.97 g/mol
Exact Mass407.07
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1ccc(-n2c(CSCc3ccc(F)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C19H19ClFN3S2/c1-12(2)13-4-7-16(8-5-13)24-18(22-23-19(24)25)11-26-10-14-3-6-15(21)9-17(14)20/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyHQHKEAOKQJGGGB-UHFFFAOYSA-N
XLogP6.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.97
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 706617
CID 706617
CID 4744972
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CID 1483498
CID 1483498
CID 2807257
CID 2807257
CID 3402738
CID 3402738
CID 4744974
CID 4744974
CID 9840049
CID 9840049
CID 11174994
CID 11174994
CID 11450447
CID 11450447
CID 17372011
CID 17372011
CID 70865668
CID 70865668
CID 174484256
CID 174484256

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 17373814) is 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(-n2c(CSCc3ccc(F)cc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HQHKEAOKQJGGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3S2/c1-12(2)13-4-7-16(8-5-13)24-18(22-23-19(24)25)11-26-10-14-3-6-15(21)9-17(14)20/h3-9,12H,10-11H2,1-2H3,(H,23,25).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 407.97 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17373814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).