3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide

C21H23F3N6O2S — CID 38874162

IUPAC3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(-c2ccco2)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S
InChIInChI=1S/C21H23F3N6O2S/c22-21(23,24)15-3-1-4-16(13-15)28-10-8-27(9-11-28)14-30-20(33)29(7-6-18(25)31)19(26-30)17-5-2-12-32-17/h1-5,12-13H,6-11,14H2,(H2,25,31)
InChIKeyMQVLUYDEDNSHIC-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.35
Rot. Bonds7

About 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide

3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide (PubChem CID 38874162) has the molecular formula C21H23F3N6O2S and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide
PubChem CID38874162
Molecular FormulaC21H23F3N6O2S
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Name3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(-c2ccco2)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S
InChIInChI=1S/C21H23F3N6O2S/c22-21(23,24)15-3-1-4-16(13-15)28-10-8-27(9-11-28)14-30-20(33)29(7-6-18(25)31)19(26-30)17-5-2-12-32-17/h1-5,12-13H,6-11,14H2,(H2,25,31)
InChIKeyMQVLUYDEDNSHIC-UHFFFAOYSA-N
XLogP3.35
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
CID 55681265
4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 24587329
5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31056941
2-(furan-2-yl)-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 4827831
5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 2449429
4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 42734521
4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
CID 11612009
3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
CID 36739654
[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 25353567
4,5-dichloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyridazin-3-one
CID 46807427
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 42734450
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide (CID 38874162) is 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(-c2ccco2)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S.
What is the InChIKey of 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide?
The InChIKey is MQVLUYDEDNSHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2S/c22-21(23,24)15-3-1-4-16(13-15)28-10-8-27(9-11-28)14-30-20(33)29(7-6-18(25)31)19(26-30)17-5-2-12-32-17/h1-5,12-13H,6-11,14H2,(H2,25,31).
What are the key properties of 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide?
3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide has a molecular weight of 480.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)-5-sulfanylidene-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 38874162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).