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

C19H23F3N6S — CID 27084679

IUPAC5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESC=CCn1c(C2CC2)nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=S
InChIInChI=1S/C19H23F3N6S/c1-2-7-27-17(14-3-4-14)24-28(18(27)29)13-25-8-10-26(11-9-25)16-6-5-15(12-23-16)19(20,21)22/h2,5-6,12,14H,1,3-4,7-11,13H2
InChIKeyOVKPDEINQUNUCR-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.67
Rot. Bonds6

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

5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 27084679) has the molecular formula C19H23F3N6S and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID27084679
Molecular FormulaC19H23F3N6S
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESC=CCn1c(C2CC2)nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=S
InChIInChI=1S/C19H23F3N6S/c1-2-7-27-17(14-3-4-14)24-28(18(27)29)13-25-8-10-26(11-9-25)16-6-5-15(12-23-16)19(20,21)22/h2,5-6,12,14H,1,3-4,7-11,13H2
InChIKeyOVKPDEINQUNUCR-UHFFFAOYSA-N
XLogP3.67
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione with MolForge

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Launch Full Analysis

Related Compounds

4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084693
4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084746
4-cyclopropyl-5-thiophen-2-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390684
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38522896
5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390625
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 174557120
3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 34042724
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652997
1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol
CID 91491460
1-[(E)-3-phenylprop-2-enyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 44768199
1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 87008630
2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one
CID 17430873

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 27084679) is 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is C=CCn1c(C2CC2)nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=S.
What is the InChIKey of 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is OVKPDEINQUNUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6S/c1-2-7-27-17(14-3-4-14)24-28(18(27)29)13-25-8-10-26(11-9-25)16-6-5-15(12-23-16)19(20,21)22/h2,5-6,12,14H,1,3-4,7-11,13H2.
What are the key properties of 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 424.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 27084679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).