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

C16H12BrN5O2S — CID 1007770

IUPAC3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1ccco1
InChIInChI=1S/C16H12BrN5O2S/c1-22-15(12-3-2-8-23-12)19-20-16(22)25-9-13-18-14(21-24-13)10-4-6-11(17)7-5-10/h2-8H,9H2,1H3
InChIKeyOZSGGICGVZNQLR-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.18
Rot. Bonds5

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

3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 1007770) has the molecular formula C16H12BrN5O2S and a molecular weight of 418.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID1007770
Molecular FormulaC16H12BrN5O2S
Molecular Weight418.28 g/mol
Exact Mass416.99
IUPAC Name3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1ccco1
InChIInChI=1S/C16H12BrN5O2S/c1-22-15(12-3-2-8-23-12)19-20-16(22)25-9-13-18-14(21-24-13)10-4-6-11(17)7-5-10/h2-8H,9H2,1H3
InChIKeyOZSGGICGVZNQLR-UHFFFAOYSA-N
XLogP4.18
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 1007770) is 3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1ccco1.
What is the InChIKey of 3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is OZSGGICGVZNQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O2S/c1-22-15(12-3-2-8-23-12)19-20-16(22)25-9-13-18-14(21-24-13)10-4-6-11(17)7-5-10/h2-8H,9H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 418.28 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1007770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).