3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C15H12BrN5O2S2 — CID 52709457

IUPAC3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2nc(-c3cc(Br)cs3)no2)n1C
InChIInChI=1S/C15H12BrN5O2S2/c1-8-10(3-4-22-8)14-18-19-15(21(14)2)25-7-12-17-13(20-23-12)11-5-9(16)6-24-11/h3-6H,7H2,1-2H3
InChIKeyJXCVPNRZSCVYSM-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.55
Rot. Bonds5

About 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 52709457) has the molecular formula C15H12BrN5O2S2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID52709457
Molecular FormulaC15H12BrN5O2S2
Molecular Weight438.33 g/mol
Exact Mass436.96
IUPAC Name3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1occc1-c1nnc(SCc2nc(-c3cc(Br)cs3)no2)n1C
InChIInChI=1S/C15H12BrN5O2S2/c1-8-10(3-4-22-8)14-18-19-15(21(14)2)25-7-12-17-13(20-23-12)11-5-9(16)6-24-11/h3-6H,7H2,1-2H3
InChIKeyJXCVPNRZSCVYSM-UHFFFAOYSA-N
XLogP4.55
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-bromothiophen-2-yl)-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 47321770
2-ethyl-4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31185395
3-(4-bromothiophen-2-yl)-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 60541148
2-ethyl-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 18130609
3-(4-bromothiophen-2-yl)-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 47321899
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7814862
3-(4-bromothiophen-2-yl)-5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60541037
1-(4-bromophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4817532
5-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 43046214
4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45306923
8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 17458623
3-(2-methylfuran-3-yl)-5-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 36752749

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 52709457) is 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cc1occc1-c1nnc(SCc2nc(-c3cc(Br)cs3)no2)n1C.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is JXCVPNRZSCVYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O2S2/c1-8-10(3-4-22-8)14-18-19-15(21(14)2)25-7-12-17-13(20-23-12)11-5-9(16)6-24-11/h3-6H,7H2,1-2H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 438.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 52709457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).