5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C18H21F3N6O2S — CID 31382023

IUPAC5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1=S
InChIInChI=1S/C18H21F3N6O2S/c1-3-6-25-13(2)22-26(17(25)30)12-23-7-9-24(10-8-23)15-5-4-14(18(19,20)21)11-16(15)27(28)29/h3-5,11H,1,6-10,12H2,2H3
InChIKeyYIVUHUYSMAGUNI-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.62
Rot. Bonds6

About 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 31382023) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID31382023
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1=S
InChIInChI=1S/C18H21F3N6O2S/c1-3-6-25-13(2)22-26(17(25)30)12-23-7-9-24(10-8-23)15-5-4-14(18(19,20)21)11-16(15)27(28)29/h3-5,11H,1,6-10,12H2,2H3
InChIKeyYIVUHUYSMAGUNI-UHFFFAOYSA-N
XLogP3.62
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 31382023) is 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(C)nn(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1=S.
What is the InChIKey of 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is YIVUHUYSMAGUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2S/c1-3-6-25-13(2)22-26(17(25)30)12-23-7-9-24(10-8-23)15-5-4-14(18(19,20)21)11-16(15)27(28)29/h3-5,11H,1,6-10,12H2,2H3.
What are the key properties of 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 442.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 31382023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).