1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H15BrN4O2S — CID 2257756

IUPAC1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN4O2S/c21-16-7-5-14(6-8-16)18(26)13-28-20-24-23-19(15-3-1-9-22-11-15)25(20)12-17-4-2-10-27-17/h1-11H,12-13H2
InChIKeyBDCWLBSUEWRGBS-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.72
Rot. Bonds7

About 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2257756) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2257756
Molecular FormulaC20H15BrN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.01
IUPAC Name1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN4O2S/c21-16-7-5-14(6-8-16)18(26)13-28-20-24-23-19(15-3-1-9-22-11-15)25(20)12-17-4-2-10-27-17/h1-11H,12-13H2
InChIKeyBDCWLBSUEWRGBS-UHFFFAOYSA-N
XLogP4.72
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

probe 1.1 [PMID: 24187130]
CID 46245518
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(naphthalen-2-yl)ethanone
CID 662419
1-(4-chlorophenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 663010
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154984
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
1-(2,3-Dihydro-indol-1-yl)-2-(4-furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 650725
3-{5-[(2,4-dichlorobenzyl)sulfanyl]-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}pyridine
CID 662199
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662653
3-[(2-Chlorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 663119
2-[5-[(4-Tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2482316

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2257756) is 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BDCWLBSUEWRGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2S/c21-16-7-5-14(6-8-16)18(26)13-28-20-24-23-19(15-3-1-9-22-11-15)25(20)12-17-4-2-10-27-17/h1-11H,12-13H2.
What are the key properties of 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 455.34 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2257756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).