2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione

C23H24ClF3N6OS — CID 53376122

IUPAC2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c2=S)cc1
InChIInChI=1S/C23H24ClF3N6OS/c1-34-20-8-4-17(5-9-20)14-28-33-21(23(25,26)27)29-32(22(33)35)16-31-12-10-30(11-13-31)15-18-2-6-19(24)7-3-18/h2-9,14H,10-13,15-16H2,1H3/b28-14+
InChIKeySFISAAQINGOHSM-CCVNUDIWSA-N
MW525.00 g/mol
LogP4.75
Rot. Bonds7

About 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 53376122) has the molecular formula C23H24ClF3N6OS and a molecular weight of 525.00 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
PubChem CID53376122
Molecular FormulaC23H24ClF3N6OS
Molecular Weight525.00 g/mol
Exact Mass524.14
IUPAC Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c2=S)cc1
InChIInChI=1S/C23H24ClF3N6OS/c1-34-20-8-4-17(5-9-20)14-28-33-21(23(25,26)27)29-32(22(33)35)16-31-12-10-30(11-13-31)15-18-2-6-19(24)7-3-18/h2-9,14H,10-13,15-16H2,1H3/b28-14+
InChIKeySFISAAQINGOHSM-CCVNUDIWSA-N
XLogP4.75
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.00
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 6900248
[4-(2-Chloro-benzyl)-piperazin-1-yl]-(4-methoxy-benzylidene)-amine
CID 56642915
4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 139198041
5-(3-Chlorophenyl)-4-((4-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859069
5-(2-Chlorophenyl)-4-((4-methoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859076
3-(2,4-dichloro-5-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 16126677
8-(4-Chlorophenyl)-7-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988613
4-(4-Chlorobenzyl)-N-(3-methoxybenzylidene)-1-piperazinamine
CID 5347867
5-(3-Chlorophenyl)-4-{[(4-methoxyphenyl)-methylidene]amino}-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 929575
2-[(2-Chlorophenyl)methyl]-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,2,4-triazole-3-thione
CID 2323808
4-[(4-chlorophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 3898742
3-(2-chlorophenyl)-4-[[4-(difluoromethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3935957

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 53376122) is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione is COc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c2=S)cc1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The InChIKey is SFISAAQINGOHSM-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H24ClF3N6OS/c1-34-20-8-4-17(5-9-20)14-28-33-21(23(25,26)27)29-32(22(33)35)16-31-12-10-30(11-13-31)15-18-2-6-19(24)7-3-18/h2-9,14H,10-13,15-16H2,1H3/b28-14+.
What are the key properties of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 525.00 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 53376122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).