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

C13H11BrN6OS — CID 9465562

IUPAC3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESBrc1cccc(-c2noc(CSc3nnnn3C3CC3)n2)c1
InChIInChI=1S/C13H11BrN6OS/c14-9-3-1-2-8(6-9)12-15-11(21-17-12)7-22-13-16-18-19-20(13)10-4-5-10/h1-3,6,10H,4-5,7H2
InChIKeyVTYIWQPSIMOXSF-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.11
Rot. Bonds5

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

3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 9465562) has the molecular formula C13H11BrN6OS and a molecular weight of 379.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID9465562
Molecular FormulaC13H11BrN6OS
Molecular Weight379.24 g/mol
Exact Mass377.99
IUPAC Name3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESBrc1cccc(-c2noc(CSc3nnnn3C3CC3)n2)c1
InChIInChI=1S/C13H11BrN6OS/c14-9-3-1-2-8(6-9)12-15-11(21-17-12)7-22-13-16-18-19-20(13)10-4-5-10/h1-3,6,10H,4-5,7H2
InChIKeyVTYIWQPSIMOXSF-UHFFFAOYSA-N
XLogP3.11
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 47154142
5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32654652
5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 46515894
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40673791
4-[5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
CID 38141198
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
1-(3-bromophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanol
CID 71898278
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 9465562) is 3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is Brc1cccc(-c2noc(CSc3nnnn3C3CC3)n2)c1.
What is the InChIKey of 3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is VTYIWQPSIMOXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6OS/c14-9-3-1-2-8(6-9)12-15-11(21-17-12)7-22-13-16-18-19-20(13)10-4-5-10/h1-3,6,10H,4-5,7H2.
What are the key properties of 3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 379.24 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9465562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).