4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

C11H10BrN3OS — CID 106525506

IUPAC4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C11H10BrN3OS/c1-7(2-3-13)4-10-14-11(15-16-10)9-5-8(12)6-17-9/h5-7H,2,4H2,1H3
InChIKeyACENAVFNVLOFAW-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.65
Rot. Bonds4

About 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106525506) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106525506
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C11H10BrN3OS/c1-7(2-3-13)4-10-14-11(15-16-10)9-5-8(12)6-17-9/h5-7H,2,4H2,1H3
InChIKeyACENAVFNVLOFAW-UHFFFAOYSA-N
XLogP3.65
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073425
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448
1-[5-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868184
3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526041
3-methyl-4-(3-thieno[3,2-b]pyridin-6-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106526020
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106523876
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106524747
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524476
(1S)-1-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 103832537

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106525506) is 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CC(CC#N)Cc1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is ACENAVFNVLOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c1-7(2-3-13)4-10-14-11(15-16-10)9-5-8(12)6-17-9/h5-7H,2,4H2,1H3.
What are the key properties of 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 312.19 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106525506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).