5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

C20H21ClFN5S — CID 46799250

IUPAC5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ccc(F)cc3)CC2)c1=S
InChIInChI=1S/C20H21ClFN5S/c1-24-19(15-2-4-16(21)5-3-15)23-27(20(24)28)14-25-10-12-26(13-11-25)18-8-6-17(22)7-9-18/h2-9H,10-14H2,1H3
InChIKeyKQKPHRQKRRUYEP-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.19
Rot. Bonds4

About 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 46799250) has the molecular formula C20H21ClFN5S and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID46799250
Molecular FormulaC20H21ClFN5S
Molecular Weight417.94 g/mol
Exact Mass417.12
IUPAC Name5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ccc(F)cc3)CC2)c1=S
InChIInChI=1S/C20H21ClFN5S/c1-24-19(15-2-4-16(21)5-3-15)23-27(20(24)28)14-25-10-12-26(13-11-25)18-8-6-17(22)7-9-18/h2-9H,10-14H2,1H3
InChIKeyKQKPHRQKRRUYEP-UHFFFAOYSA-N
XLogP4.19
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55859948
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2393421
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 27077059
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422
[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870314
5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione
CID 3087355
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17491024
5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280329
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
5-(4-chlorophenyl)-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9285718
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 46799250) is 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ccc(F)cc3)CC2)c1=S.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is KQKPHRQKRRUYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5S/c1-24-19(15-2-4-16(21)5-3-15)23-27(20(24)28)14-25-10-12-26(13-11-25)18-8-6-17(22)7-9-18/h2-9H,10-14H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 417.94 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 46799250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).