3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole

C18H19BrN4OS — CID 55547989

IUPAC3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESBrc1cccc(CSc2nnc(N3CCCC3)n2Cc2ccco2)c1
InChIInChI=1S/C18H19BrN4OS/c19-15-6-3-5-14(11-15)13-25-18-21-20-17(22-8-1-2-9-22)23(18)12-16-7-4-10-24-16/h3-7,10-11H,1-2,8-9,12-13H2
InChIKeyIPEKVRHEBXLIGR-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.57
Rot. Bonds6

About 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 55547989) has the molecular formula C18H19BrN4OS and a molecular weight of 419.35 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID55547989
Molecular FormulaC18H19BrN4OS
Molecular Weight419.35 g/mol
Exact Mass418.05
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
SMILESBrc1cccc(CSc2nnc(N3CCCC3)n2Cc2ccco2)c1
InChIInChI=1S/C18H19BrN4OS/c19-15-6-3-5-14(11-15)13-25-18-21-20-17(22-8-1-2-9-22)23(18)12-16-7-4-10-24-16/h3-7,10-11H,1-2,8-9,12-13H2
InChIKeyIPEKVRHEBXLIGR-UHFFFAOYSA-N
XLogP4.57
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 55861066
3-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 49312552
1-[5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 55502393
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18144121
3-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 110882929
1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16586872
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17435827
4-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42161446
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16586706
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16586726
N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586716
5-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613342

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole (CID 55547989) is 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole is Brc1cccc(CSc2nnc(N3CCCC3)n2Cc2ccco2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is IPEKVRHEBXLIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4OS/c19-15-6-3-5-14(11-15)13-25-18-21-20-17(22-8-1-2-9-22)23(18)12-16-7-4-10-24-16/h3-7,10-11H,1-2,8-9,12-13H2.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 419.35 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 55547989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).