4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione

C21H27N5OS — CID 166207906

IUPAC4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCC(Cc3ccncc3)C2)c(=S)n1Cc1ccco1
InChIInChI=1S/C21H27N5OS/c1-16(2)20-23-26(21(28)25(20)14-19-4-3-11-27-19)15-24-10-7-18(13-24)12-17-5-8-22-9-6-17/h3-6,8-9,11,16,18H,7,10,12-15H2,1-2H3
InChIKeyDRGSANSKIQHXDS-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.10
Rot. Bonds7

About 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione

4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 166207906) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID166207906
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCC(Cc3ccncc3)C2)c(=S)n1Cc1ccco1
InChIInChI=1S/C21H27N5OS/c1-16(2)20-23-26(21(28)25(20)14-19-4-3-11-27-19)15-24-10-7-18(13-24)12-17-5-8-22-9-6-17/h3-6,8-9,11,16,18H,7,10,12-15H2,1-2H3
InChIKeyDRGSANSKIQHXDS-UHFFFAOYSA-N
XLogP4.10
TPSA52.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-ethyl-1-(furan-2-ylmethyl)pyrrolidine
CID 130727430
1-(4-benzylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24576284
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione
CID 24587356
2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide
CID 24587345
1-(furan-2-ylmethyl)-3-(2-methylpropyl)piperidine
CID 169242230
N-(furan-2-ylmethyl)-1-(pyridin-4-ylmethyl)piperidin-4-amine
CID 24732692
4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280449
1-(furan-2-ylmethyl)pyrrolidin-3-amine;dihydrochloride
CID 53422470
[(3R)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 97188319
1-[1-[2-(furan-2-yl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62511459
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
CID 72853190

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 166207906) is 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione is CC(C)c1nn(CN2CCC(Cc3ccncc3)C2)c(=S)n1Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is DRGSANSKIQHXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-16(2)20-23-26(21(28)25(20)14-19-4-3-11-27-19)15-24-10-7-18(13-24)12-17-5-8-22-9-6-17/h3-6,8-9,11,16,18H,7,10,12-15H2,1-2H3.
What are the key properties of 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 397.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-5-propan-2-yl-2-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 166207906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).