5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile

C14H9BrN4OS — CID 136908028

IUPAC5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(-c2nc(CSc3ccc(Br)cc3)no2)c1
InChIInChI=1S/C14H9BrN4OS/c15-10-1-3-11(4-2-10)21-8-13-18-14(20-19-13)12-5-9(6-16)7-17-12/h1-5,7,17H,8H2
InChIKeyUDADNEZFZMCPJM-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.99
Rot. Bonds4

About 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile

5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (PubChem CID 136908028) has the molecular formula C14H9BrN4OS and a molecular weight of 361.22 g/mol. Its IUPAC name is 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
PubChem CID136908028
Molecular FormulaC14H9BrN4OS
Molecular Weight361.22 g/mol
Exact Mass359.97
IUPAC Name5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(-c2nc(CSc3ccc(Br)cc3)no2)c1
InChIInChI=1S/C14H9BrN4OS/c15-10-1-3-11(4-2-10)21-8-13-18-14(20-19-13)12-5-9(6-16)7-17-12/h1-5,7,17H,8H2
InChIKeyUDADNEZFZMCPJM-UHFFFAOYSA-N
XLogP3.99
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136955791
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676807
5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 137015006
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-3-carbonitrile
CID 137015001
5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908918
5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136701122
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 66056524
[5-(4-bromo-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]methanamine;hydrochloride
CID 137176547
5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770720
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 66039920

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (CID 136908028) is 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(-c2nc(CSc3ccc(Br)cc3)no2)c1.
What is the InChIKey of 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The InChIKey is UDADNEZFZMCPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4OS/c15-10-1-3-11(4-2-10)21-8-13-18-14(20-19-13)12-5-9(6-16)7-17-12/h1-5,7,17H,8H2.
What are the key properties of 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile has a molecular weight of 361.22 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 136908028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).