2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole

C17H13BrN6OS — CID 2615763

IUPAC2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C17H13BrN6OS/c1-11-6-8-12(9-7-11)24-17(21-22-23-24)26-10-15-19-20-16(25-15)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3
InChIKeyDQDIXBCCMXOAFY-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.08
Rot. Bonds5

About 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 2615763) has the molecular formula C17H13BrN6OS and a molecular weight of 429.30 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID2615763
Molecular FormulaC17H13BrN6OS
Molecular Weight429.30 g/mol
Exact Mass428.01
IUPAC Name2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C17H13BrN6OS/c1-11-6-8-12(9-7-11)24-17(21-22-23-24)26-10-15-19-20-16(25-15)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3
InChIKeyDQDIXBCCMXOAFY-UHFFFAOYSA-N
XLogP4.08
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 2615763) is 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)cc1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is DQDIXBCCMXOAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN6OS/c1-11-6-8-12(9-7-11)24-17(21-22-23-24)26-10-15-19-20-16(25-15)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3.
What are the key properties of 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 429.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2615763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).